(2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C27H32N6O6 — CID 11613505

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H32N6O6/c28-24-21-25(31-15-30-24)33(26-23(37)22(36)20(14-35)39-26)27(32-21)29-13-16-8-9-18(17-6-2-1-3-7-17)19(12-16)38-11-5-4-10-34/h1-3,6-9,12,15,20,22-23,26,34-37H,4-5,10-11,13-14H2,(H,29,32)(H2,28,30,31)/t20-,22-,23-,26-/m1/s1
InChIKeyXMZYIJLWLZIWIH-HUBRGWSESA-N
MW536.59 g/mol
LogP1.45
Rot. Bonds11

About (2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11613505) has the molecular formula C27H32N6O6 and a molecular weight of 536.59 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11613505
Molecular FormulaC27H32N6O6
Molecular Weight536.59 g/mol
Exact Mass536.24
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H32N6O6/c28-24-21-25(31-15-30-24)33(26-23(37)22(36)20(14-35)39-26)27(32-21)29-13-16-8-9-18(17-6-2-1-3-7-17)19(12-16)38-11-5-4-10-34/h1-3,6-9,12,15,20,22-23,26,34-37H,4-5,10-11,13-14H2,(H,29,32)(H2,28,30,31)/t20-,22-,23-,26-/m1/s1
InChIKeyXMZYIJLWLZIWIH-HUBRGWSESA-N
XLogP1.45
TPSA181.03 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 51.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11613505) is (2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XMZYIJLWLZIWIH-HUBRGWSESA-N. The full InChI is InChI=1S/C27H32N6O6/c28-24-21-25(31-15-30-24)33(26-23(37)22(36)20(14-35)39-26)27(32-21)29-13-16-8-9-18(17-6-2-1-3-7-17)19(12-16)38-11-5-4-10-34/h1-3,6-9,12,15,20,22-23,26,34-37H,4-5,10-11,13-14H2,(H,29,32)(H2,28,30,31)/t20-,22-,23-,26-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 536.59 g/mol, XLogP of 1.45, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11613505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).