[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate

C13H20N5O8P — CID 10621285

IUPAC[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OC[C@H](O)CO)O1
InChIInChI=1S/C13H20N5O8P/c14-12-11-13(16-5-15-12)18(6-17-11)10-1-8(21)9(26-10)4-25-27(22,23)24-3-7(20)2-19/h5-10,19-21H,1-4H2,(H,22,23)(H2,14,15,16)/t7-,8+,9-,10-/m1/s1
InChIKeyYJSSFXAFXZJVTN-UTINFBMNSA-N
MW405.30 g/mol
LogP-1.46
Rot. Bonds8

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate (PubChem CID 10621285) has the molecular formula C13H20N5O8P and a molecular weight of 405.30 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
PubChem CID10621285
Molecular FormulaC13H20N5O8P
Molecular Weight405.30 g/mol
Exact Mass405.10
IUPAC Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OC[C@H](O)CO)O1
InChIInChI=1S/C13H20N5O8P/c14-12-11-13(16-5-15-12)18(6-17-11)10-1-8(21)9(26-10)4-25-27(22,23)24-3-7(20)2-19/h5-10,19-21H,1-4H2,(H,22,23)(H2,14,15,16)/t7-,8+,9-,10-/m1/s1
InChIKeyYJSSFXAFXZJVTN-UTINFBMNSA-N
XLogP-1.46
TPSA195.30 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate
CID 90228371
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
CID 131880854
CID 131880854
(2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 90228373
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 10630421
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate
CID 123699297
[[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 134693820

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate (CID 10621285) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OC[C@H](O)CO)O1.
What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate?
The InChIKey is YJSSFXAFXZJVTN-UTINFBMNSA-N. The full InChI is InChI=1S/C13H20N5O8P/c14-12-11-13(16-5-15-12)18(6-17-11)10-1-8(21)9(26-10)4-25-27(22,23)24-3-7(20)2-19/h5-10,19-21H,1-4H2,(H,22,23)(H2,14,15,16)/t7-,8+,9-,10-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate?
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate has a molecular weight of 405.30 g/mol, XLogP of -1.46, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate is sourced from PubChem (CID 10621285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).