[(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate

C10H16N5O6P — CID 174083697

IUPAC[(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate
SMILESNC1N=CNc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OO)O1
InChIInChI=1S/C10H16N5O6P/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-22(17,18)21-16/h4-7,9,16H,1-3,11H2,(H,12,13)(H,17,18)/t6-,7+,9?/m0/s1
InChIKeyUQSQWDMXEDTQMU-PMDVUHRTSA-N
MW333.24 g/mol
LogP0.58
Rot. Bonds5

About [(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate

[(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate (PubChem CID 174083697) has the molecular formula C10H16N5O6P and a molecular weight of 333.24 g/mol. Its IUPAC name is [(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate.

Molecular Properties

Compound Name[(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate
PubChem CID174083697
Molecular FormulaC10H16N5O6P
Molecular Weight333.24 g/mol
Exact Mass333.08
IUPAC Name[(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate
SMILESNC1N=CNc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OO)O1
InChIInChI=1S/C10H16N5O6P/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-22(17,18)21-16/h4-7,9,16H,1-3,11H2,(H,12,13)(H,17,18)/t6-,7+,9?/m0/s1
InChIKeyUQSQWDMXEDTQMU-PMDVUHRTSA-N
XLogP0.58
TPSA153.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122705806
[(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 146511040
[5-(2,6-diamino-3,6-dihydropurin-9-yl)oxolan-2-yl]methanol
CID 59986347
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
[5-(6-amino-2-nitro-3,6-dihydropurin-9-yl)oxolan-2-yl]methanol
CID 175806111
sodium [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135445714
[(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate
CID 166670156
3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one
CID 166670310
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate
CID 155014470

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate?
The IUPAC name of [(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate (CID 174083697) is [(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate.
What is the SMILES notation for [(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate?
The canonical SMILES for [(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate is NC1N=CNc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OO)O1.
What is the InChIKey of [(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate?
The InChIKey is UQSQWDMXEDTQMU-PMDVUHRTSA-N. The full InChI is InChI=1S/C10H16N5O6P/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-22(17,18)21-16/h4-7,9,16H,1-3,11H2,(H,12,13)(H,17,18)/t6-,7+,9?/m0/s1.
What are the key properties of [(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate?
[(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate has a molecular weight of 333.24 g/mol, XLogP of 0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate is sourced from PubChem (CID 174083697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).