4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol

C17H19N5O7 — CID 87135808

About 4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol

4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol (PubChem CID 87135808) has the molecular formula C17H19N5O7 and a molecular weight of 405.37 g/mol. Its IUPAC name is 4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol.

Molecular Properties

• Compound Name: 4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol
• PubChem CID: 87135808
• Molecular Formula: C17H19N5O7
• Molecular Weight: 405.37 g/mol
• Exact Mass: 405.13
• IUPAC Name: 4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol
• SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)c(O)c4O)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H19N5O7/c23-4-9-13(27)14(28)17(29-9)22-6-21-10-15(19-5-20-16(10)22)18-3-7-1-2-8(24)12(26)11(7)25/h1-2,5-6,9,13-14,17,23-28H,3-4H2,(H,18,19,20)/t9-,13-,14-,17-/m1/s1
• InChIKey: POCUTVZISBRSOG-KRQFVHPKSA-N
• XLogP: -0.83
• TPSA: 186.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	405.37
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol?

The IUPAC name of 4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol (CID 87135808) is 4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol.

What is the SMILES notation for 4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol?

The canonical SMILES for 4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol is OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)c(O)c4O)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol?

The InChIKey is POCUTVZISBRSOG-KRQFVHPKSA-N. The full InChI is InChI=1S/C17H19N5O7/c23-4-9-13(27)14(28)17(29-9)22-6-21-10-15(19-5-20-16(10)22)18-3-7-1-2-8(24)12(26)11(7)25/h1-2,5-6,9,13-14,17,23-28H,3-4H2,(H,18,19,20)/t9-,13-,14-,17-/m1/s1.

What are the key properties of 4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol?

4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol has a molecular weight of 405.37 g/mol, XLogP of -0.83, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 87135808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).