(4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C13H18N4O6 — CID 71178652

About (4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 71178652) has the molecular formula C13H18N4O6 and a molecular weight of 326.31 g/mol. Its IUPAC name is (4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: (4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
• PubChem CID: 71178652
• Molecular Formula: C13H18N4O6
• Molecular Weight: 326.31 g/mol
• Exact Mass: 326.12
• IUPAC Name: (4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
• SMILES: CC1(O)C(n2cc(C(O)O)c3c(N)ncnc32)OC(CO)[C@H]1O
• InChI: InChI=1S/C13H18N4O6/c1-13(22)8(19)6(3-18)23-12(13)17-2-5(11(20)21)7-9(14)15-4-16-10(7)17/h2,4,6,8,11-12,18-22H,3H2,1H3,(H2,14,15,16)/t6?,8-,12?,13?/m1/s1
• InChIKey: MHEZTZAPTOCCCG-DFRAKFSASA-N
• XLogP: -2.00
• TPSA: 167.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	326.31
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The IUPAC name of (4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 71178652) is (4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

What is the SMILES notation for (4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The canonical SMILES for (4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is CC1(O)C(n2cc(C(O)O)c3c(N)ncnc32)OC(CO)[C@H]1O.

What is the InChIKey of (4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The InChIKey is MHEZTZAPTOCCCG-DFRAKFSASA-N. The full InChI is InChI=1S/C13H18N4O6/c1-13(22)8(19)6(3-18)23-12(13)17-2-5(11(20)21)7-9(14)15-4-16-10(7)17/h2,4,6,8,11-12,18-22H,3H2,1H3,(H2,14,15,16)/t6?,8-,12?,13?/m1/s1.

What are the key properties of (4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

(4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 326.31 g/mol, XLogP of -2.00, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 71178652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).