[(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H15ClN5O7P — CID 163199935

IUPAC[(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC1=NC(Cl)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@H](O)C3O)c2N1
InChIInChI=1S/C10H15ClN5O7P/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-7,9,17-18H,1H2,(H3,12,14,15)(H2,19,20,21)/t3-,5+,6?,7?,9-/m1/s1
InChIKeyOSFJHNCZKKLFDQ-OIJZIIHISA-N
MW383.69 g/mol
LogP-1.41
Rot. Bonds4

About [(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 163199935) has the molecular formula C10H15ClN5O7P and a molecular weight of 383.69 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID163199935
Molecular FormulaC10H15ClN5O7P
Molecular Weight383.69 g/mol
Exact Mass383.04
IUPAC Name[(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC1=NC(Cl)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@H](O)C3O)c2N1
InChIInChI=1S/C10H15ClN5O7P/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-7,9,17-18H,1H2,(H3,12,14,15)(H2,19,20,21)/t3-,5+,6?,7?,9-/m1/s1
InChIKeyOSFJHNCZKKLFDQ-OIJZIIHISA-N
XLogP-1.41
TPSA184.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.69
LogP ≤ 5-1.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155759815
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[(2R,3S,4R,5R)-5-(5-aminoimidazol-1-yl)-3,4-dihydroxy(413C)oxolan-2-yl]methyl dihydrogen phosphate
CID 11335428
ethyl 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
CID 23271569
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
[5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 74050978
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57295377

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 163199935) is [(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC1=NC(Cl)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@H](O)C3O)c2N1.
What is the InChIKey of [(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is OSFJHNCZKKLFDQ-OIJZIIHISA-N. The full InChI is InChI=1S/C10H15ClN5O7P/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-7,9,17-18H,1H2,(H3,12,14,15)(H2,19,20,21)/t3-,5+,6?,7?,9-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 383.69 g/mol, XLogP of -1.41, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 163199935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).