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

C13H18N5O8P — CID 58763908

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

[(4R)-5-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 58763908) has the molecular formula C13H18N5O8P and a molecular weight of 403.29 g/mol. Its IUPAC name is [(4R)-5-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(4R)-5-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 58763908
• Molecular Formula: C13H18N5O8P
• Molecular Weight: 403.29 g/mol
• Exact Mass: 403.09
• IUPAC Name: [(4R)-5-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
• SMILES: C[C@@]1(O)C(O)C(COP(=O)(O)O)OC1n1cc(C=NO)c2c(N)ncnc21
• InChI: InChI=1S/C13H18N5O8P/c1-13(20)9(19)7(4-25-27(22,23)24)26-12(13)18-3-6(2-17-21)8-10(14)15-5-16-11(8)18/h2-3,5,7,9,12,19-21H,4H2,1H3,(H2,14,15,16)(H2,22,23,24)/t7?,9?,12?,13-/m1/s1
• InChIKey: BOWUJDNBZRCZQY-DXILPERZSA-N
• XLogP: -1.06
• TPSA: 205.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	403.29
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4R)-5-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (CID 58763908) is [(4R)-5-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [(4R)-5-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is C[C@@]1(O)C(O)C(COP(=O)(O)O)OC1n1cc(C=NO)c2c(N)ncnc21.

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

The InChIKey is BOWUJDNBZRCZQY-DXILPERZSA-N. The full InChI is InChI=1S/C13H18N5O8P/c1-13(20)9(19)7(4-25-27(22,23)24)26-12(13)18-3-6(2-17-21)8-10(14)15-5-16-11(8)18/h2-3,5,7,9,12,19-21H,4H2,1H3,(H2,14,15,16)(H2,22,23,24)/t7?,9?,12?,13-/m1/s1.

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

[(4R)-5-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 403.29 g/mol, XLogP of -1.06, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-5-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 58763908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).