[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid

C14H19N8O6P — CID 101065567

IUPAC[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid
SMILESCc1nccn1P(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H19N8O6P/c1-6-17-2-3-22(6)29(25,26)27-4-7-9(23)10(24)13(28-7)21-5-18-8-11(15)19-14(16)20-12(8)21/h2-3,5,7,9-10,13,23-24H,4H2,1H3,(H,25,26)(H4,15,16,19,20)/t7-,9-,10-,13-/m1/s1
InChIKeyVDKWZEWHKVPOQP-QYVSTXNMSA-N
MW426.33 g/mol
LogP-1.22
Rot. Bonds5

About [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid

[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid (PubChem CID 101065567) has the molecular formula C14H19N8O6P and a molecular weight of 426.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid
PubChem CID101065567
Molecular FormulaC14H19N8O6P
Molecular Weight426.33 g/mol
Exact Mass426.12
IUPAC Name[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid
SMILESCc1nccn1P(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H19N8O6P/c1-6-17-2-3-22(6)29(25,26)27-4-7-9(23)10(24)13(28-7)21-5-18-8-11(15)19-14(16)20-12(8)21/h2-3,5,7,9-10,13,23-24H,4H2,1H3,(H,25,26)(H4,15,16,19,20)/t7-,9-,10-,13-/m1/s1
InChIKeyVDKWZEWHKVPOQP-QYVSTXNMSA-N
XLogP-1.22
TPSA209.68 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.33
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
[(2R,3S,4S,5S)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 42066898
[(2R,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 58761793
[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205896
[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;methane
CID 162113906
lithium;[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173126813
[(2R,3S,4R,5R)-5-(2-amino-6-sulfinamoylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18645682
[(2R,3R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate
CID 87391881
CID 131877550
CID 131877550
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid
CID 14370214
[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid
CID 137123310

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid (CID 101065567) is [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid is Cc1nccn1P(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid?
The InChIKey is VDKWZEWHKVPOQP-QYVSTXNMSA-N. The full InChI is InChI=1S/C14H19N8O6P/c1-6-17-2-3-22(6)29(25,26)27-4-7-9(23)10(24)13(28-7)21-5-18-8-11(15)19-14(16)20-12(8)21/h2-3,5,7,9-10,13,23-24H,4H2,1H3,(H,25,26)(H4,15,16,19,20)/t7-,9-,10-,13-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid?
[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid has a molecular weight of 426.33 g/mol, XLogP of -1.22, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methylimidazol-1-yl)phosphinic acid is sourced from PubChem (CID 101065567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).