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

C17H27N4O9P — CID 58763893

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

[(4R)-5-[4-amino-5-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 58763893) has the molecular formula C17H27N4O9P and a molecular weight of 462.40 g/mol. Its IUPAC name is [(4R)-5-[4-amino-5-(diethoxymethyl)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-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 58763893
• Molecular Formula: C17H27N4O9P
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.15
• IUPAC Name: [(4R)-5-[4-amino-5-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
• SMILES: CCOC(OCC)c1cn(C2OC(COP(=O)(O)O)C(O)[C@@]2(C)O)c2ncnc(N)c12
• InChI: InChI=1S/C17H27N4O9P/c1-4-27-15(28-5-2)9-6-21(14-11(9)13(18)19-8-20-14)16-17(3,23)12(22)10(30-16)7-29-31(24,25)26/h6,8,10,12,15-16,22-23H,4-5,7H2,1-3H3,(H2,18,19,20)(H2,24,25,26)/t10?,12?,16?,17-/m1/s1
• InChIKey: MMSNMLUIOKYWST-AZBHCSKCSA-N
• XLogP: 0.20
• TPSA: 191.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.40
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-5-[4-amino-5-(diethoxymethyl)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-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (CID 58763893) is [(4R)-5-[4-amino-5-(diethoxymethyl)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-(diethoxymethyl)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-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is CCOC(OCC)c1cn(C2OC(COP(=O)(O)O)C(O)[C@@]2(C)O)c2ncnc(N)c12.

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

The InChIKey is MMSNMLUIOKYWST-AZBHCSKCSA-N. The full InChI is InChI=1S/C17H27N4O9P/c1-4-27-15(28-5-2)9-6-21(14-11(9)13(18)19-8-20-14)16-17(3,23)12(22)10(30-16)7-29-31(24,25)26/h6,8,10,12,15-16,22-23H,4-5,7H2,1-3H3,(H2,18,19,20)(H2,24,25,26)/t10?,12?,16?,17-/m1/s1.

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

[(4R)-5-[4-amino-5-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 462.40 g/mol, XLogP of 0.20, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-5-[4-amino-5-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 58763893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).