[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid

C11H17ClN5O11P3 — CID 22875324

IUPAC[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)C(P(=O)(O)O)P(=O)(O)O)O1
InChIInChI=1S/C11H17ClN5O11P3/c12-10-15-8(13)7-9(16-10)17(3-14-7)6-1-4(18)5(28-6)2-27-31(25,26)11(29(19,20)21)30(22,23)24/h3-6,11,18H,1-2H2,(H,25,26)(H2,13,15,16)(H2,19,20,21)(H2,22,23,24)/t4-,5+,6+/m0/s1
InChIKeyVDLGBZGAKLTDRL-KVQBGUIXSA-N
MW523.66 g/mol
LogP-0.45
Rot. Bonds7

About [[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid

[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid (PubChem CID 22875324) has the molecular formula C11H17ClN5O11P3 and a molecular weight of 523.66 g/mol. Its IUPAC name is [[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid
PubChem CID22875324
Molecular FormulaC11H17ClN5O11P3
Molecular Weight523.66 g/mol
Exact Mass522.98
IUPAC Name[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)C(P(=O)(O)O)P(=O)(O)O)O1
InChIInChI=1S/C11H17ClN5O11P3/c12-10-15-8(13)7-9(16-10)17(3-14-7)6-1-4(18)5(28-6)2-27-31(25,26)11(29(19,20)21)30(22,23)24/h3-6,11,18H,1-2H2,(H,25,26)(H2,13,15,16)(H2,19,20,21)(H2,22,23,24)/t4-,5+,6+/m0/s1
InChIKeyVDLGBZGAKLTDRL-KVQBGUIXSA-N
XLogP-0.45
TPSA260.67 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 5-0.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 169436551
5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol
CID 123536828
2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 134326776
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57346562
[(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
6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purine-2-carboxylic acid
CID 22837841
[2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate
CID 122183280
[(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458205
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
CID 21140891
[(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-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate
CID 170899497

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid (CID 22875324) is [[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid is Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)C(P(=O)(O)O)P(=O)(O)O)O1.
What is the InChIKey of [[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid?
The InChIKey is VDLGBZGAKLTDRL-KVQBGUIXSA-N. The full InChI is InChI=1S/C11H17ClN5O11P3/c12-10-15-8(13)7-9(16-10)17(3-14-7)6-1-4(18)5(28-6)2-27-31(25,26)11(29(19,20)21)30(22,23)24/h3-6,11,18H,1-2H2,(H,25,26)(H2,13,15,16)(H2,19,20,21)(H2,22,23,24)/t4-,5+,6+/m0/s1.
What are the key properties of [[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid?
[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid has a molecular weight of 523.66 g/mol, XLogP of -0.45, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 22875324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).