[2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid

C19H21Cl2N6O6P — CID 155268181

IUPAC[2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid
SMILESO=C(CP(=O)(O)O)NC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C19H21Cl2N6O6P/c20-12-4-2-1-3-10(12)6-23-17-11-7-24-27(18(11)26-19(21)25-17)16-5-13(28)14(33-16)8-22-15(29)9-34(30,31)32/h1-4,7,13-14,16,28H,5-6,8-9H2,(H,22,29)(H,23,25,26)(H2,30,31,32)/t13-,14+,16+/m0/s1
InChIKeyWRFRIIFRDQCGQL-SQWLQELKSA-N
MW531.29 g/mol
LogP1.69
Rot. Bonds8

About [2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid

[2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid (PubChem CID 155268181) has the molecular formula C19H21Cl2N6O6P and a molecular weight of 531.29 g/mol. Its IUPAC name is [2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid
PubChem CID155268181
Molecular FormulaC19H21Cl2N6O6P
Molecular Weight531.29 g/mol
Exact Mass530.06
IUPAC Name[2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid
SMILESO=C(CP(=O)(O)O)NC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C19H21Cl2N6O6P/c20-12-4-2-1-3-10(12)6-23-17-11-7-24-27(18(11)26-19(21)25-17)16-5-13(28)14(33-16)8-22-15(29)9-34(30,31)32/h1-4,7,13-14,16,28H,5-6,8-9H2,(H,22,29)(H,23,25,26)(H2,30,31,32)/t13-,14+,16+/m0/s1
InChIKeyWRFRIIFRDQCGQL-SQWLQELKSA-N
XLogP1.69
TPSA171.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.29
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid (CID 155268181) is [2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid is O=C(CP(=O)(O)O)NC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)C[C@@H]1O.
What is the InChIKey of [2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid?
The InChIKey is WRFRIIFRDQCGQL-SQWLQELKSA-N. The full InChI is InChI=1S/C19H21Cl2N6O6P/c20-12-4-2-1-3-10(12)6-23-17-11-7-24-27(18(11)26-19(21)25-17)16-5-13(28)14(33-16)8-22-15(29)9-34(30,31)32/h1-4,7,13-14,16,28H,5-6,8-9H2,(H,22,29)(H,23,25,26)(H2,30,31,32)/t13-,14+,16+/m0/s1.
What are the key properties of [2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid?
[2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid has a molecular weight of 531.29 g/mol, XLogP of 1.69, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 155268181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).