[(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate

C19H23N7O6 — CID 160843986

About [(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate

[(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate (PubChem CID 160843986) has the molecular formula C19H23N7O6 and a molecular weight of 445.44 g/mol. Its IUPAC name is [(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate
• PubChem CID: 160843986
• Molecular Formula: C19H23N7O6
• Molecular Weight: 445.44 g/mol
• Exact Mass: 445.17
• IUPAC Name: [(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate
• SMILES: NCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@@H](O)C1O
• InChI: InChI=1S/C19H23N7O6/c20-7-22-19(30)31-6-12-14(28)15(29)18(32-12)26-9-25-13-16(23-8-24-17(13)26)21-5-10-1-3-11(27)4-2-10/h1-4,8-9,12,14-15,18,27-29H,5-7,20H2,(H,22,30)(H,21,23,24)/t12-,14?,15+,18-/m1/s1
• InChIKey: SIJZMGRPQNGEAW-OWYXCUOISA-N
• XLogP: -0.59
• TPSA: 189.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 [(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate?

The IUPAC name of [(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate (CID 160843986) is [(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate.

What is the SMILES notation for [(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate?

The canonical SMILES for [(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate is NCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@@H](O)C1O.

What is the InChIKey of [(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate?

The InChIKey is SIJZMGRPQNGEAW-OWYXCUOISA-N. The full InChI is InChI=1S/C19H23N7O6/c20-7-22-19(30)31-6-12-14(28)15(29)18(32-12)26-9-25-13-16(23-8-24-17(13)26)21-5-10-1-3-11(27)4-2-10/h1-4,8-9,12,14-15,18,27-29H,5-7,20H2,(H,22,30)(H,21,23,24)/t12-,14?,15+,18-/m1/s1.

What are the key properties of [(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate?

[(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate has a molecular weight of 445.44 g/mol, XLogP of -0.59, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate is sourced from PubChem (CID 160843986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).