6480061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 5 6 7 15 12 15 13 16 14 27 29 30 16 19 18 19 18 31 32 19 33 34 13 14 20 21 22 23 24 25 26 17 18 28 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 12 2 13 14 20 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6.8671 6.001 4.269 4.269 7.7331 6.3671 7.3671 5.135 4.269 2.5369 6.001 5.135 5.135 4.269 6.001 4.269 3.403 3.403 5.135 5.135 5.3471 5.7456 3.6584 4.0569 5.789 5.3905 3.732 2.866 7.7331 6.6771 2 2.5369 6.538 6.001 2.8585 1.3585 -0.6415 2.3585 3.3585 3.7245 1.9925 -2.1415 -3.6415 -3.6415 -3.6415 0.8585 -0.1415 1.3585 2.3585 -1.6415 -2.1415 -3.1415 -3.1415 1.4785 -0.7241 -0.0338 1.4662 0.7759 2.9411 2.2509 2.6685 -1.8315 3.9785 4.2615 -3.3315 -4.2615 -3.3315 -4.2615 8 8 8 8 5 8 8 8 8 9 9 12 16 17 16 19 18 19 2 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 316 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073B8020000000000000000000000000000000000002C0000000000000000018000001E08100820000814A1920231B496481610A040226264808088290122A0011020366C10851C004468480E4C288B100A4320200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1R)-1-[(2,6-diaminopyrimidin-4-yl)oxymethyl]-2-hydroxy-ethoxy]methylphosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-1-[(2,6-diamino-4-pyrimidinyl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>)-1-(2,6-diaminopyrimidin-4-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-1-(2,6-diaminopyrimidin-4-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-1-[2,6-bis(azanyl)pyrimidin-4-yl]oxy-3-oxidanyl-propan-2-yl]oxymethylphosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1R)-1-[(2,6-diaminopyrimidin-4-yl)oxymethyl]-2-hydroxy-ethoxy]methylphosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H15N4O6P/c9-6-1-7(12-8(10)11-6)17-3-5(2-13)18-4-19(14,15)16/h1,5,13H,2-4H2,(H2,14,15,16)(H4,9,10,11,12)/t5-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SDORNFBUOMQVCA-RXMQYKEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.07292121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H15N4O6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C(N=C(N=C1OCC(CO)OCP(=O)(O)O)N)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C(N=C(N=C1OC[C@@H](CO)OCP(=O)(O)O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 174 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.07292121 19 1 1 0 0 0 0 0 1 -1