[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C10H15N5O9P2 — CID 173002973

IUPAC[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)C[C@@H]1O
InChIInChI=1S/C10H15N5O9P2/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(23-10)2-22-26(20,21)24-25(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10+/m0/s1
InChIKeyOBEBFUHFXYDSAW-JFWOZONXSA-N
MW411.20 g/mol
LogP-0.72
Rot. Bonds6

About [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 173002973) has the molecular formula C10H15N5O9P2 and a molecular weight of 411.20 g/mol. Its IUPAC name is [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID173002973
Molecular FormulaC10H15N5O9P2
Molecular Weight411.20 g/mol
Exact Mass411.03
IUPAC Name[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)C[C@@H]1O
InChIInChI=1S/C10H15N5O9P2/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(23-10)2-22-26(20,21)24-25(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10+/m0/s1
InChIKeyOBEBFUHFXYDSAW-JFWOZONXSA-N
XLogP-0.72
TPSA212.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.20
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
[[(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,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,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
ATP (magnesium)
CID 171714189
[(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 46936958
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 173002973) is [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)C[C@@H]1O.
What is the InChIKey of [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is OBEBFUHFXYDSAW-JFWOZONXSA-N. The full InChI is InChI=1S/C10H15N5O9P2/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(23-10)2-22-26(20,21)24-25(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10+/m0/s1.
What are the key properties of [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 411.20 g/mol, XLogP of -0.72, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 173002973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).