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

C21H24N5O7P — CID 146472993

IUPAC[(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-phenylethyl]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)c1ccccc1
InChIInChI=1S/C21H24N5O7P/c1-12(13-5-3-2-4-6-13)23-19-14-7-8-26(20(14)25-16(9-22)24-19)21-18(28)17(27)15(33-21)10-32-11-34(29,30)31/h2-8,12,15,17-18,21,27-28H,10-11H2,1H3,(H,23,24,25)(H2,29,30,31)/t12-,15-,17-,18-,21-/m1/s1
InChIKeyOWPZVSOKHYAIDE-UMGDAMFDSA-N
MW489.43 g/mol
LogP1.25
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-phenylethyl]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-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146472993) has the molecular formula C21H24N5O7P and a molecular weight of 489.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-phenylethyl]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-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID146472993
Molecular FormulaC21H24N5O7P
Molecular Weight489.43 g/mol
Exact Mass489.14
IUPAC Name[(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-phenylethyl]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)c1ccccc1
InChIInChI=1S/C21H24N5O7P/c1-12(13-5-3-2-4-6-13)23-19-14-7-8-26(20(14)25-16(9-22)24-19)21-18(28)17(27)15(33-21)10-32-11-34(29,30)31/h2-8,12,15,17-18,21,27-28H,10-11H2,1H3,(H,23,24,25)(H2,29,30,31)/t12-,15-,17-,18-,21-/m1/s1
InChIKeyOWPZVSOKHYAIDE-UMGDAMFDSA-N
XLogP1.25
TPSA182.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473065
[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473022
[(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472878
[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472871
[(1S,3R,3aR,6aS)-3-[2-cyano-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-1-yl]methoxymethylphosphonic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidine-2-carbonitrile;[(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 157337294
[(2R,3S,4R,5R)-5-[2-cyano-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472834
[(2R,3S,4R,5R)-5-[2-cyano-4-(cyclobutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473064
[[(2R,3R,4S,5R)-5-[2-chloro-4-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 138475624
[(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473027
[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 162083230
[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130424050

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-phenylethyl]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-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146472993) is [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-phenylethyl]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-phenylethyl]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-phenylethyl]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)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is OWPZVSOKHYAIDE-UMGDAMFDSA-N. The full InChI is InChI=1S/C21H24N5O7P/c1-12(13-5-3-2-4-6-13)23-19-14-7-8-26(20(14)25-16(9-22)24-19)21-18(28)17(27)15(33-21)10-32-11-34(29,30)31/h2-8,12,15,17-18,21,27-28H,10-11H2,1H3,(H,23,24,25)(H2,29,30,31)/t12-,15-,17-,18-,21-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2-cyano-4-[[(1R)-1-phenylethyl]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-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 489.43 g/mol, XLogP of 1.25, 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-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146472993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).