[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H24ClFN4O9P2 — CID 130206270

IUPAC[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIInChI=1S/C20H24ClFN4O9P2/c1-10(11-2-4-12(22)5-3-11)23-17-13-6-7-26(18(13)25-20(21)24-17)19-16(28)15(27)14(35-19)8-34-37(32,33)9-36(29,30)31/h2-7,10,14-16,19,27-28H,8-9H2,1H3,(H,32,33)(H,23,24,25)(H2,29,30,31)/t10-,14+,15+,16+,19+/m0/s1
InChIKeyQISFOZQPGMLQOV-ZBFVOTQZSA-N
MW580.83 g/mol
LogP2.35
Rot. Bonds9

About [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 130206270) has the molecular formula C20H24ClFN4O9P2 and a molecular weight of 580.83 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID130206270
Molecular FormulaC20H24ClFN4O9P2
Molecular Weight580.83 g/mol
Exact Mass580.07
IUPAC Name[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIInChI=1S/C20H24ClFN4O9P2/c1-10(11-2-4-12(22)5-3-11)23-17-13-6-7-26(18(13)25-20(21)24-17)19-16(28)15(27)14(35-19)8-34-37(32,33)9-36(29,30)31/h2-7,10,14-16,19,27-28H,8-9H2,1H3,(H,32,33)(H,23,24,25)(H2,29,30,31)/t10-,14+,15+,16+,19+/m0/s1
InChIKeyQISFOZQPGMLQOV-ZBFVOTQZSA-N
XLogP2.35
TPSA196.49 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.83
LogP ≤ 52.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 130206270) is [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is QISFOZQPGMLQOV-ZBFVOTQZSA-N. The full InChI is InChI=1S/C20H24ClFN4O9P2/c1-10(11-2-4-12(22)5-3-11)23-17-13-6-7-26(18(13)25-20(21)24-17)19-16(28)15(27)14(35-19)8-34-37(32,33)9-36(29,30)31/h2-7,10,14-16,19,27-28H,8-9H2,1H3,(H,32,33)(H,23,24,25)(H2,29,30,31)/t10-,14+,15+,16+,19+/m0/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 580.83 g/mol, XLogP of 2.35, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 130206270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).