[(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C12H12N5O7P-2 — CID 52940215

IUPAC[(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESN#Cc1cn([C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H14N5O7P/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h2,4,6,8-9,12,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/p-2/t6-,8-,9-,12+/m1/s1
InChIKeyGLYAMNXJUPATCT-PPSWKLDYSA-L
MW369.23 g/mol
LogP-2.65
Rot. Bonds4

About [(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 52940215) has the molecular formula C12H12N5O7P-2 and a molecular weight of 369.23 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
PubChem CID52940215
Molecular FormulaC12H12N5O7P-2
Molecular Weight369.23 g/mol
Exact Mass369.05
IUPAC Name[(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESN#Cc1cn([C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H14N5O7P/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h2,4,6,8-9,12,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/p-2/t6-,8-,9-,12+/m1/s1
InChIKeyGLYAMNXJUPATCT-PPSWKLDYSA-L
XLogP-2.65
TPSA202.63 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.23
LogP ≤ 5-2.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate
CID 67534208
disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 122653853
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(isothiocyanatomethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 11724306
4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 46875904
4-amino-7-[3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 14730259
disodium;[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 157137778
pentasodium;bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 154573790
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776
[5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 75292990
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
sodium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate
CID 74764864
hexasodium;[[[(2R,4S,5R)-5-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;[[[(2R,4S,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 159845955

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The IUPAC name of [(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 52940215) is [(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for [(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is N#Cc1cn([C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of [(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The InChIKey is GLYAMNXJUPATCT-PPSWKLDYSA-L. The full InChI is InChI=1S/C12H14N5O7P/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h2,4,6,8-9,12,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/p-2/t6-,8-,9-,12+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
[(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 369.23 g/mol, XLogP of -2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 52940215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).