[(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C28H24N7O6P — CID 56851079

IUPAC[(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1c(C#Cc1cc(-c3ccccn3)nc(-c3ccccn3)c1)cn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C28H24N7O6P/c29-27-26-18(14-35(28(26)33-16-32-27)25-13-23(36)24(41-25)15-40-42(37,38)39)8-7-17-11-21(19-5-1-3-9-30-19)34-22(12-17)20-6-2-4-10-31-20/h1-6,9-12,14,16,23-25,36H,13,15H2,(H2,29,32,33)(H2,37,38,39)/t23-,24+,25+/m0/s1
InChIKeyNGSFMOVXJVRQER-ISJGIBHGSA-N
MW585.52 g/mol
LogP2.69
Rot. Bonds6

About [(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 56851079) has the molecular formula C28H24N7O6P and a molecular weight of 585.52 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID56851079
Molecular FormulaC28H24N7O6P
Molecular Weight585.52 g/mol
Exact Mass585.15
IUPAC Name[(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1c(C#Cc1cc(-c3ccccn3)nc(-c3ccccn3)c1)cn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C28H24N7O6P/c29-27-26-18(14-35(28(26)33-16-32-27)25-13-23(36)24(41-25)15-40-42(37,38)39)8-7-17-11-21(19-5-1-3-9-30-19)34-22(12-17)20-6-2-4-10-31-20/h1-6,9-12,14,16,23-25,36H,13,15H2,(H2,29,32,33)(H2,37,38,39)/t23-,24+,25+/m0/s1
InChIKeyNGSFMOVXJVRQER-ISJGIBHGSA-N
XLogP2.69
TPSA191.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.52
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 56851079) is [(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1ncnc2c1c(C#Cc1cc(-c3ccccn3)nc(-c3ccccn3)c1)cn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.
What is the InChIKey of [(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is NGSFMOVXJVRQER-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H24N7O6P/c29-27-26-18(14-35(28(26)33-16-32-27)25-13-23(36)24(41-25)15-40-42(37,38)39)8-7-17-11-21(19-5-1-3-9-30-19)34-22(12-17)20-6-2-4-10-31-20/h1-6,9-12,14,16,23-25,36H,13,15H2,(H2,29,32,33)(H2,37,38,39)/t23-,24+,25+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 585.52 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[4-amino-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 56851079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).