(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H22N6O8 — CID 175959400

About (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 175959400) has the molecular formula C20H22N6O8 and a molecular weight of 474.43 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 175959400
• Molecular Formula: C20H22N6O8
• Molecular Weight: 474.43 g/mol
• Exact Mass: 474.15
• IUPAC Name: (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: C#CCOc1ccc([N+](=O)[O-])c(CC2(O)N=C(N)Nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C20H22N6O8/c1-2-5-33-11-3-4-12(26(31)32)10(6-11)7-20(30)16-17(23-19(21)24-20)25(9-22-16)18-15(29)14(28)13(8-27)34-18/h1,3-4,6,9,13-15,18,27-30H,5,7-8H2,(H3,21,23,24)/t13-,14-,15-,18-,20?/m1/s1
• InChIKey: GTVZHYFDJPDZML-FSXPKSEBSA-N
• XLogP: -1.46
• TPSA: 210.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	474.43
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 175959400) is (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is C#CCOc1ccc([N+](=O)[O-])c(CC2(O)N=C(N)Nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.

What is the InChIKey of (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is GTVZHYFDJPDZML-FSXPKSEBSA-N. The full InChI is InChI=1S/C20H22N6O8/c1-2-5-33-11-3-4-12(26(31)32)10(6-11)7-20(30)16-17(23-19(21)24-20)25(9-22-16)18-15(29)14(28)13(8-27)34-18/h1,3-4,6,9,13-15,18,27-30H,5,7-8H2,(H3,21,23,24)/t13-,14-,15-,18-,20?/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 474.43 g/mol, XLogP of -1.46, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-6-[(2-nitro-5-prop-2-ynoxyphenyl)methyl]-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 175959400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).