[(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

C15H22N4O11P2 — CID 87846970

About [(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 87846970) has the molecular formula C15H22N4O11P2 and a molecular weight of 496.31 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 87846970
• Molecular Formula: C15H22N4O11P2
• Molecular Weight: 496.31 g/mol
• Exact Mass: 496.08
• IUPAC Name: [(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: COC=Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]2(C)O)c2ncnc(N)c12
• InChI: InChI=1S/C15H22N4O11P2/c1-15(21)11(20)9(6-28-32(25,26)30-31(22,23)24)29-14(15)19-5-8(3-4-27-2)10-12(16)17-7-18-13(10)19/h3-5,7,9,11,14,20-21H,6H2,1-2H3,(H,25,26)(H2,16,17,18)(H2,22,23,24)/t9-,11-,14-,15-/m1/s1
• InChIKey: PUZFYCYUPAEOSI-NZQZLILVSA-N
• XLogP: -0.13
• TPSA: 228.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.31
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (CID 87846970) is [(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate is COC=Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]2(C)O)c2ncnc(N)c12.

What is the InChIKey of [(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is PUZFYCYUPAEOSI-NZQZLILVSA-N. The full InChI is InChI=1S/C15H22N4O11P2/c1-15(21)11(20)9(6-28-32(25,26)30-31(22,23)24)29-14(15)19-5-8(3-4-27-2)10-12(16)17-7-18-13(10)19/h3-5,7,9,11,14,20-21H,6H2,1-2H3,(H,25,26)(H2,16,17,18)(H2,22,23,24)/t9-,11-,14-,15-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 496.31 g/mol, XLogP of -0.13, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 87846970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).