3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid

C20H25ClN5O7P — CID 162667721

IUPAC3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid
SMILESO=P(O)(O)CCCOC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25ClN5O7P/c21-20-24-17(22-9-12-5-2-1-3-6-12)14-18(25-20)26(11-23-14)19-16(28)15(27)13(33-19)10-32-7-4-8-34(29,30)31/h1-3,5-6,11,13,15-16,19,27-28H,4,7-10H2,(H,22,24,25)(H2,29,30,31)/t13-,15-,16-,19-/m1/s1
InChIKeyDFMOUAQWNSKKBD-NVQRDWNXSA-N
MW513.88 g/mol
LogP1.30
Rot. Bonds10

About 3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid

3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid (PubChem CID 162667721) has the molecular formula C20H25ClN5O7P and a molecular weight of 513.88 g/mol. Its IUPAC name is 3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid.

Molecular Properties

Compound Name3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid
PubChem CID162667721
Molecular FormulaC20H25ClN5O7P
Molecular Weight513.88 g/mol
Exact Mass513.12
IUPAC Name3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid
SMILESO=P(O)(O)CCCOC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25ClN5O7P/c21-20-24-17(22-9-12-5-2-1-3-6-12)14-18(25-20)26(11-23-14)19-16(28)15(27)13(33-19)10-32-7-4-8-34(29,30)31/h1-3,5-6,11,13,15-16,19,27-28H,4,7-10H2,(H,22,24,25)(H2,29,30,31)/t13-,15-,16-,19-/m1/s1
InChIKeyDFMOUAQWNSKKBD-NVQRDWNXSA-N
XLogP1.30
TPSA172.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.88
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325458
2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
CID 158250380
[1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205854
[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146276554
4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 169149842
(2R,3R,4S,5R)-2-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 10896988
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220
[[(2R,3R,4S,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206148
[[(2R,3R,4S,5R)-5-[2-chloro-6-[(4-methylphenyl)methylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139482006
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-morpholin-4-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206266
2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane
CID 159388438

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid?
The IUPAC name of 3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid (CID 162667721) is 3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid.
What is the SMILES notation for 3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid?
The canonical SMILES for 3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid is O=P(O)(O)CCCOC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid?
The InChIKey is DFMOUAQWNSKKBD-NVQRDWNXSA-N. The full InChI is InChI=1S/C20H25ClN5O7P/c21-20-24-17(22-9-12-5-2-1-3-6-12)14-18(25-20)26(11-23-14)19-16(28)15(27)13(33-19)10-32-7-4-8-34(29,30)31/h1-3,5-6,11,13,15-16,19,27-28H,4,7-10H2,(H,22,24,25)(H2,29,30,31)/t13-,15-,16-,19-/m1/s1.
What are the key properties of 3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid?
3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid has a molecular weight of 513.88 g/mol, XLogP of 1.30, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid is sourced from PubChem (CID 162667721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).