[(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C22H33N11O15P2S — CID 137119527

IUPAC[(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNCCSc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H19N6O8PS.C10H14N5O7P/c13-1-2-28-12-15-5-8(16-11(14)17-9(5)21)18(12)10-7(20)6(19)4(26-10)3-25-27(22,23)24;11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h4,6-7,10,19-20H,1-3,13H2,(H2,22,23,24)(H3,14,16,17,21);2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t2*4-,6-,7-,10-/m11/s1
InChIKeyUEOMNZURFLBFNX-VQFZJOCSSA-N
MW785.58 g/mol
LogP-4.38
Rot. Bonds11

About [(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 137119527) has the molecular formula C22H33N11O15P2S and a molecular weight of 785.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID137119527
Molecular FormulaC22H33N11O15P2S
Molecular Weight785.58 g/mol
Exact Mass785.14
IUPAC Name[(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNCCSc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H19N6O8PS.C10H14N5O7P/c13-1-2-28-12-15-5-8(16-11(14)17-9(5)21)18(12)10-7(20)6(19)4(26-10)3-25-27(22,23)24;11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h4,6-7,10,19-20H,1-3,13H2,(H2,22,23,24)(H3,14,16,17,21);2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t2*4-,6-,7-,10-/m11/s1
InChIKeyUEOMNZURFLBFNX-VQFZJOCSSA-N
XLogP-4.38
TPSA418.13 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.58
LogP ≤ 5-4.38
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 154585556
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 135887834
CID 135887834
CID 131877550
CID 131877550
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-N-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 137143900
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 177193686
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
CID 87536739
CID 87536739

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 137119527) is [(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NCCSc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is UEOMNZURFLBFNX-VQFZJOCSSA-N. The full InChI is InChI=1S/C12H19N6O8PS.C10H14N5O7P/c13-1-2-28-12-15-5-8(16-11(14)17-9(5)21)18(12)10-7(20)6(19)4(26-10)3-25-27(22,23)24;11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h4,6-7,10,19-20H,1-3,13H2,(H2,22,23,24)(H3,14,16,17,21);2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t2*4-,6-,7-,10-/m11/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 785.58 g/mol, XLogP of -4.38, 11 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[2-amino-8-(2-aminoethylsulfanyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137119527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).