(2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H29N5O6 — CID 134249684

About (2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 134249684) has the molecular formula C17H29N5O6 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 134249684
• Molecular Formula: C17H29N5O6
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.21
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CCCCCC(O)C(O)N1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c21
• InChI: InChI=1S/C17H29N5O6/c1-2-3-4-5-9(24)16(27)21-8-22(15-11(21)14(18)19-7-20-15)17-13(26)12(25)10(6-23)28-17/h7,9-10,12-13,16-17,23-27H,2-6,8H2,1H3,(H2,18,19,20)/t9?,10-,12-,13-,16?,17-/m1/s1
• InChIKey: MXLXFKJCGJRIGO-OQFHTMRQSA-N
• XLogP: -1.66
• TPSA: 168.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 134249684) is (2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCC(O)C(O)N1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c21.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is MXLXFKJCGJRIGO-OQFHTMRQSA-N. The full InChI is InChI=1S/C17H29N5O6/c1-2-3-4-5-9(24)16(27)21-8-22(15-11(21)14(18)19-7-20-15)17-13(26)12(25)10(6-23)28-17/h7,9-10,12-13,16-17,23-27H,2-6,8H2,1H3,(H2,18,19,20)/t9?,10-,12-,13-,16?,17-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 399.45 g/mol, XLogP of -1.66, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 134249684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).