(3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C15H17N5O6 — CID 59791421

About (3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 59791421) has the molecular formula C15H17N5O6 and a molecular weight of 363.33 g/mol. Its IUPAC name is (3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: (3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
• PubChem CID: 59791421
• Molecular Formula: C15H17N5O6
• Molecular Weight: 363.33 g/mol
• Exact Mass: 363.12
• IUPAC Name: (3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
• SMILES: C[C@]1(O)C(n2cc(-c3cnco3)c3c(NO)ncnc32)OC(CO)[C@H]1O
• InChI: InChI=1S/C15H17N5O6/c1-15(23)11(22)9(4-21)26-14(15)20-3-7(8-2-16-6-25-8)10-12(19-24)17-5-18-13(10)20/h2-3,5-6,9,11,14,21-24H,4H2,1H3,(H,17,18,19)/t9?,11-,14?,15-/m1/s1
• InChIKey: YHAPOSRMJODHNG-GSIHETLCSA-N
• XLogP: -0.11
• TPSA: 158.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.33
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The IUPAC name of (3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 59791421) is (3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

What is the SMILES notation for (3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The canonical SMILES for (3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@]1(O)C(n2cc(-c3cnco3)c3c(NO)ncnc32)OC(CO)[C@H]1O.

What is the InChIKey of (3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

The InChIKey is YHAPOSRMJODHNG-GSIHETLCSA-N. The full InChI is InChI=1S/C15H17N5O6/c1-15(23)11(22)9(4-21)26-14(15)20-3-7(8-2-16-6-25-8)10-12(19-24)17-5-18-13(10)20/h2-3,5-6,9,11,14,21-24H,4H2,1H3,(H,17,18,19)/t9?,11-,14?,15-/m1/s1.

What are the key properties of (3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?

(3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 363.33 g/mol, XLogP of -0.11, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 59791421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).