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CID 71308775

PubChem CID
71308775
Structure
CID 71308775_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
886.6 g/mol
Dates
  • Create:
    2013-05-17

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 71308775.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

2.1.2 InChI

InChI=1S/C10H16N5O14P3.3C4H11NO3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;3*5-4(1-6,2-7)3-8/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18);3*6-8H,1-3,5H2/t3-,5-,6-,9-;;;/m1.../s1

2.1.3 InChIKey

UXNOYHQEVMMTDK-CYCLDIHTSA-N

2.1.4 SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O

2.2 Molecular Formula

C22H49N8O23P3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
886.6 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
20
Property Name
Hydrogen Bond Acceptor Count
Property Value
27
Property Name
Rotatable Bond Count
Property Value
17
Property Name
Exact Mass
Property Value
886.21234083 g/mol
Property Name
Monoisotopic Mass
Property Value
886.21234083 g/mol
Property Name
Topological Polar Surface Area
Property Value
555 A^2
Property Name
Heavy Atom Count
Property Value
56
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
981
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
4
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS