[(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C22H23F3N5O7P — CID 146473233

IUPAC[(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESC[C@@H](Nc1nc(C#N)nc2c1ccn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N5O7P/c1-11(12-2-4-13(5-3-12)22(23,24)25)27-19-14-6-7-30(20(14)29-16(8-26)28-19)21-18(32)17(31)15(37-21)9-36-10-38(33,34)35/h2-7,11,15,17-18,21,31-32H,9-10H2,1H3,(H,27,28,29)(H2,33,34,35)/t11-,15-,17-,18-,21-/m1/s1
InChIKeyPSJZXWISYHDNCN-FLGHAZAGSA-N
MW557.42 g/mol
LogP2.27
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146473233) has the molecular formula C22H23F3N5O7P and a molecular weight of 557.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID146473233
Molecular FormulaC22H23F3N5O7P
Molecular Weight557.42 g/mol
Exact Mass557.13
IUPAC Name[(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESC[C@@H](Nc1nc(C#N)nc2c1ccn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N5O7P/c1-11(12-2-4-13(5-3-12)22(23,24)25)27-19-14-6-7-30(20(14)29-16(8-26)28-19)21-18(32)17(31)15(37-21)9-36-10-38(33,34)35/h2-7,11,15,17-18,21,31-32H,9-10H2,1H3,(H,27,28,29)(H2,33,34,35)/t11-,15-,17-,18-,21-/m1/s1
InChIKeyPSJZXWISYHDNCN-FLGHAZAGSA-N
XLogP2.27
TPSA182.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.42
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146473233) is [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is C[C@@H](Nc1nc(C#N)nc2c1ccn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is PSJZXWISYHDNCN-FLGHAZAGSA-N. The full InChI is InChI=1S/C22H23F3N5O7P/c1-11(12-2-4-13(5-3-12)22(23,24)25)27-19-14-6-7-30(20(14)29-16(8-26)28-19)21-18(32)17(31)15(37-21)9-36-10-38(33,34)35/h2-7,11,15,17-18,21,31-32H,9-10H2,1H3,(H,27,28,29)(H2,33,34,35)/t11-,15-,17-,18-,21-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 557.42 g/mol, XLogP of 2.27, 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-cyano-4-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146473233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).