[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate

C11H17N5O9P2S — CID 87114245

IUPAC[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC[C@@]1(n2cnc3c(N)ncnc32)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1S
InChIInChI=1S/C11H17N5O9P2S/c1-11(16-4-15-6-9(12)13-3-14-10(6)16)8(28)7(17)5(24-11)2-23-27(21,22)25-26(18,19)20/h3-5,7-8,17,28H,2H2,1H3,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
InChIKeyRMAIUDZGLFNEBV-IOSLPCCCSA-N
MW457.30 g/mol
LogP-0.63
Rot. Bonds6

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 87114245) has the molecular formula C11H17N5O9P2S and a molecular weight of 457.30 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID87114245
Molecular FormulaC11H17N5O9P2S
Molecular Weight457.30 g/mol
Exact Mass457.02
IUPAC Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC[C@@]1(n2cnc3c(N)ncnc32)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1S
InChIInChI=1S/C11H17N5O9P2S/c1-11(16-4-15-6-9(12)13-3-14-10(6)16)8(28)7(17)5(24-11)2-23-27(21,22)25-26(18,19)20/h3-5,7-8,17,28H,2H2,1H3,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
InChIKeyRMAIUDZGLFNEBV-IOSLPCCCSA-N
XLogP-0.63
TPSA212.37 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500457.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175974055
disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate
CID 175699079
ATP (magnesium)
CID 171714189
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
ADP monopotassium
CID 86670883
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
[(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 46936958
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 129216990

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate (CID 87114245) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate is C[C@@]1(n2cnc3c(N)ncnc32)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1S.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is RMAIUDZGLFNEBV-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H17N5O9P2S/c1-11(16-4-15-6-9(12)13-3-14-10(6)16)8(28)7(17)5(24-11)2-23-27(21,22)25-26(18,19)20/h3-5,7-8,17,28H,2H2,1H3,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 457.30 g/mol, XLogP of -0.63, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 87114245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).