[(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C18H20Cl2N5O7P — CID 153325444

IUPAC[(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20Cl2N5O7P/c19-10-4-2-1-3-9(10)5-21-15-12-16(24-18(20)23-15)25(7-22-12)17-14(27)13(26)11(32-17)6-31-8-33(28,29)30/h1-4,7,11,13-14,17,26-27H,5-6,8H2,(H,21,23,24)(H2,28,29,30)/t11-,13-,14-,17-/m1/s1
InChIKeyPUAQXAWGKJGTPV-LSCFUAHRSA-N
MW520.27 g/mol
LogP1.52
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 153325444) has the molecular formula C18H20Cl2N5O7P and a molecular weight of 520.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID153325444
Molecular FormulaC18H20Cl2N5O7P
Molecular Weight520.27 g/mol
Exact Mass519.05
IUPAC Name[(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20Cl2N5O7P/c19-10-4-2-1-3-9(10)5-21-15-12-16(24-18(20)23-15)25(7-22-12)17-14(27)13(26)11(32-17)6-31-8-33(28,29)30/h1-4,7,11,13-14,17,26-27H,5-6,8H2,(H,21,23,24)(H2,28,29,30)/t11-,13-,14-,17-/m1/s1
InChIKeyPUAQXAWGKJGTPV-LSCFUAHRSA-N
XLogP1.52
TPSA172.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.27
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 153325444) is [(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is PUAQXAWGKJGTPV-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H20Cl2N5O7P/c19-10-4-2-1-3-9(10)5-21-15-12-16(24-18(20)23-15)25(7-22-12)17-14(27)13(26)11(32-17)6-31-8-33(28,29)30/h1-4,7,11,13-14,17,26-27H,5-6,8H2,(H,21,23,24)(H2,28,29,30)/t11-,13-,14-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 520.27 g/mol, XLogP of 1.52, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 153325444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).