[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate

C11H16N5O8P — CID 172561110

IUPAC[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate
SMILESCO[C@@]1(O)[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C11H16N5O8P/c1-22-11(18)7(24-25(19,20)21)5(2-17)23-10(11)16-4-15-6-8(12)13-3-14-9(6)16/h3-5,7,10,17-18H,2H2,1H3,(H2,12,13,14)(H2,19,20,21)/t5-,7-,10-,11+/m1/s1
InChIKeyNRXUSJRJASZSDJ-OFBQIVOGSA-N
MW377.25 g/mol
LogP-1.89
Rot. Bonds5

About [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate

[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate (PubChem CID 172561110) has the molecular formula C11H16N5O8P and a molecular weight of 377.25 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate
PubChem CID172561110
Molecular FormulaC11H16N5O8P
Molecular Weight377.25 g/mol
Exact Mass377.07
IUPAC Name[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate
SMILESCO[C@@]1(O)[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C11H16N5O8P/c1-22-11(18)7(24-25(19,20)21)5(2-17)23-10(11)16-4-15-6-8(12)13-3-14-9(6)16/h3-5,7,10,17-18H,2H2,1H3,(H2,12,13,14)(H2,19,20,21)/t5-,7-,10-,11+/m1/s1
InChIKeyNRXUSJRJASZSDJ-OFBQIVOGSA-N
XLogP-1.89
TPSA195.30 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.25
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen 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,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 133126807
[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 71313042
[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481006
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 10009653
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-cyclopentyloxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 91299251
aminophosphonic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67178722
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate
CID 91654157

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate (CID 172561110) is [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate is CO[C@@]1(O)[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate?
The InChIKey is NRXUSJRJASZSDJ-OFBQIVOGSA-N. The full InChI is InChI=1S/C11H16N5O8P/c1-22-11(18)7(24-25(19,20)21)5(2-17)23-10(11)16-4-15-6-8(12)13-3-14-9(6)16/h3-5,7,10,17-18H,2H2,1H3,(H2,12,13,14)(H2,19,20,21)/t5-,7-,10-,11+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate?
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate has a molecular weight of 377.25 g/mol, XLogP of -1.89, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 172561110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).