(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol

C19H21ClN4O5 — CID 137479665

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

(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol (PubChem CID 137479665) has the molecular formula C19H21ClN4O5 and a molecular weight of 420.85 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
• PubChem CID: 137479665
• Molecular Formula: C19H21ClN4O5
• Molecular Weight: 420.85 g/mol
• Exact Mass: 420.12
• IUPAC Name: (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
• SMILES: CONc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(Cl)cc2)[C@@](C)(O)[C@H]1O
• InChI: InChI=1S/C19H21ClN4O5/c1-19(27)14(26)18(29-15(19)13(25)10-3-5-11(20)6-4-10)24-8-7-12-16(23-28-2)21-9-22-17(12)24/h3-9,13-15,18,25-27H,1-2H3,(H,21,22,23)/t13?,14-,15+,18+,19-/m0/s1
• InChIKey: IILNTZKONQGIJN-SZQNROCWSA-N
• XLogP: 1.80
• TPSA: 121.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.85
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol (CID 137479665) is (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol.

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

The canonical SMILES for (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol is CONc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(Cl)cc2)[C@@](C)(O)[C@H]1O.

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

The InChIKey is IILNTZKONQGIJN-SZQNROCWSA-N. The full InChI is InChI=1S/C19H21ClN4O5/c1-19(27)14(26)18(29-15(19)13(25)10-3-5-11(20)6-4-10)24-8-7-12-16(23-28-2)21-9-22-17(12)24/h3-9,13-15,18,25-27H,1-2H3,(H,21,22,23)/t13?,14-,15+,18+,19-/m0/s1.

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

(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol has a molecular weight of 420.85 g/mol, XLogP of 1.80, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 137479665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).