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

C17H22N5O7P — CID 146473064

IUPAC[(2R,3S,4R,5R)-5-[2-cyano-4-(cyclobutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESN#Cc1nc(NC2CCC2)c2ccn([C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C17H22N5O7P/c18-6-12-20-15(19-9-2-1-3-9)10-4-5-22(16(10)21-12)17-14(24)13(23)11(29-17)7-28-8-30(25,26)27/h4-5,9,11,13-14,17,23-24H,1-3,7-8H2,(H,19,20,21)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1
InChIKeyITBYSXFTXZFSEE-LSCFUAHRSA-N
MW439.37 g/mol
LogP0.04
Rot. Bonds7

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

[(2R,3S,4R,5R)-5-[2-cyano-4-(cyclobutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146473064) has the molecular formula C17H22N5O7P and a molecular weight of 439.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-cyano-4-(cyclobutylamino)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-(cyclobutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID146473064
Molecular FormulaC17H22N5O7P
Molecular Weight439.37 g/mol
Exact Mass439.13
IUPAC Name[(2R,3S,4R,5R)-5-[2-cyano-4-(cyclobutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESN#Cc1nc(NC2CCC2)c2ccn([C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C17H22N5O7P/c18-6-12-20-15(19-9-2-1-3-9)10-4-5-22(16(10)21-12)17-14(24)13(23)11(29-17)7-28-8-30(25,26)27/h4-5,9,11,13-14,17,23-24H,1-3,7-8H2,(H,19,20,21)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1
InChIKeyITBYSXFTXZFSEE-LSCFUAHRSA-N
XLogP0.04
TPSA182.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 50.04
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-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472834
[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473190
[(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-cyano-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472993
[(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-[4-(cyclopentylamino)-2-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472921
[(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-[4-(cyclopentylamino)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 166783972
[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid
CID 146473005
[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphinic acid
CID 146472804
[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 166783998
[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 166784047

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-cyano-4-(cyclobutylamino)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-(cyclobutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146473064) is [(2R,3S,4R,5R)-5-[2-cyano-4-(cyclobutylamino)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-(cyclobutylamino)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-(cyclobutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is N#Cc1nc(NC2CCC2)c2ccn([C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2-cyano-4-(cyclobutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is ITBYSXFTXZFSEE-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H22N5O7P/c18-6-12-20-15(19-9-2-1-3-9)10-4-5-22(16(10)21-12)17-14(24)13(23)11(29-17)7-28-8-30(25,26)27/h4-5,9,11,13-14,17,23-24H,1-3,7-8H2,(H,19,20,21)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2-cyano-4-(cyclobutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[2-cyano-4-(cyclobutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 439.37 g/mol, XLogP of 0.04, 7 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-(cyclobutylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146473064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).