[3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate

C30H28N6O6 — CID 11039063

IUPAC[3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIInChI=1S/C30H28N6O6/c1-17(38)41-21-10-5-8-19(12-21)29(40)35-24-26(39)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-20-9-4-7-18-6-2-3-11-22(18)20/h2-12,15-16,23-24,26,30,37,39H,13-14H2,1H3,(H,35,40)(H,31,32,33)/t23-,24-,26-,30-/m1/s1
InChIKeyWHZZRMUCUYFXLS-JVUUKAHWSA-N
MW568.59 g/mol
LogP2.57
Rot. Bonds8

About [3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate

[3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate (PubChem CID 11039063) has the molecular formula C30H28N6O6 and a molecular weight of 568.59 g/mol. Its IUPAC name is [3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate
PubChem CID11039063
Molecular FormulaC30H28N6O6
Molecular Weight568.59 g/mol
Exact Mass568.21
IUPAC Name[3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIInChI=1S/C30H28N6O6/c1-17(38)41-21-10-5-8-19(12-21)29(40)35-24-26(39)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-20-9-4-7-18-6-2-3-11-22(18)20/h2-12,15-16,23-24,26,30,37,39H,13-14H2,1H3,(H,35,40)(H,31,32,33)/t23-,24-,26-,30-/m1/s1
InChIKeyWHZZRMUCUYFXLS-JVUUKAHWSA-N
XLogP2.57
TPSA160.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate (CID 11039063) is [3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1.
What is the InChIKey of [3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate?
The InChIKey is WHZZRMUCUYFXLS-JVUUKAHWSA-N. The full InChI is InChI=1S/C30H28N6O6/c1-17(38)41-21-10-5-8-19(12-21)29(40)35-24-26(39)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-20-9-4-7-18-6-2-3-11-22(18)20/h2-12,15-16,23-24,26,30,37,39H,13-14H2,1H3,(H,35,40)(H,31,32,33)/t23-,24-,26-,30-/m1/s1.
What are the key properties of [3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate?
[3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate has a molecular weight of 568.59 g/mol, XLogP of 2.57, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 11039063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).