[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C20H23ClFN4O7P — CID 159269896

IUPAC[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESC[C@@H](Nc1nc(Cl)cc2c1ccn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cn1
InChIInChI=1S/C20H23ClFN4O7P/c1-10(13-3-2-11(22)7-23-13)24-19-12-4-5-26(14(12)6-16(21)25-19)20-18(28)17(27)15(33-20)8-32-9-34(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H2,29,30,31)/t10-,15-,17-,18-,20-/m1/s1
InChIKeyKXOORHBBOWFCPQ-JYDOSRNISA-N
MW516.85 g/mol
LogP2.17
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 159269896) has the molecular formula C20H23ClFN4O7P and a molecular weight of 516.85 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID159269896
Molecular FormulaC20H23ClFN4O7P
Molecular Weight516.85 g/mol
Exact Mass516.10
IUPAC Name[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESC[C@@H](Nc1nc(Cl)cc2c1ccn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cn1
InChIInChI=1S/C20H23ClFN4O7P/c1-10(13-3-2-11(22)7-23-13)24-19-12-4-5-26(14(12)6-16(21)25-19)20-18(28)17(27)15(33-20)8-32-9-34(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H2,29,30,31)/t10-,15-,17-,18-,20-/m1/s1
InChIKeyKXOORHBBOWFCPQ-JYDOSRNISA-N
XLogP2.17
TPSA159.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.85
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 159269896) is [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is C[C@@H](Nc1nc(Cl)cc2c1ccn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cn1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is KXOORHBBOWFCPQ-JYDOSRNISA-N. The full InChI is InChI=1S/C20H23ClFN4O7P/c1-10(13-3-2-11(22)7-23-13)24-19-12-4-5-26(14(12)6-16(21)25-19)20-18(28)17(27)15(33-20)8-32-9-34(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H2,29,30,31)/t10-,15-,17-,18-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 516.85 g/mol, XLogP of 2.17, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]pyrrolo[3,2-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 159269896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).