1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea

C17H16N6O5 — CID 170585253

IUPAC1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1[nH]c(=O)n2[C@H]1CC(=O)C(CO)O1
InChIInChI=1S/C17H16N6O5/c24-7-11-10(25)6-12(28-11)23-15-13(21-17(23)27)14(18-8-19-15)22-16(26)20-9-4-2-1-3-5-9/h1-5,8,11-12,24H,6-7H2,(H,21,27)(H2,18,19,20,22,26)/t11?,12-/m1/s1
InChIKeyAVFGKVZKSVLJFL-PIJUOVFKSA-N
MW384.35 g/mol
LogP0.61
Rot. Bonds4

About 1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea

1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea (PubChem CID 170585253) has the molecular formula C17H16N6O5 and a molecular weight of 384.35 g/mol. Its IUPAC name is 1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea
PubChem CID170585253
Molecular FormulaC17H16N6O5
Molecular Weight384.35 g/mol
Exact Mass384.12
IUPAC Name1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1[nH]c(=O)n2[C@H]1CC(=O)C(CO)O1
InChIInChI=1S/C17H16N6O5/c24-7-11-10(25)6-12(28-11)23-15-13(21-17(23)27)14(18-8-19-15)22-16(26)20-9-4-2-1-3-5-9/h1-5,8,11-12,24H,6-7H2,(H,21,27)(H2,18,19,20,22,26)/t11?,12-/m1/s1
InChIKeyAVFGKVZKSVLJFL-PIJUOVFKSA-N
XLogP0.61
TPSA151.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea?
The IUPAC name of 1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea (CID 170585253) is 1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea.
What is the SMILES notation for 1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea?
The canonical SMILES for 1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ncnc2c1[nH]c(=O)n2[C@H]1CC(=O)C(CO)O1.
What is the InChIKey of 1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea?
The InChIKey is AVFGKVZKSVLJFL-PIJUOVFKSA-N. The full InChI is InChI=1S/C17H16N6O5/c24-7-11-10(25)6-12(28-11)23-15-13(21-17(23)27)14(18-8-19-15)22-16(26)20-9-4-2-1-3-5-9/h1-5,8,11-12,24H,6-7H2,(H,21,27)(H2,18,19,20,22,26)/t11?,12-/m1/s1.
What are the key properties of 1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea?
1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea has a molecular weight of 384.35 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(2R)-5-(hydroxymethyl)-4-oxooxolan-2-yl]-8-oxo-7H-purin-6-yl]-3-phenylurea is sourced from PubChem (CID 170585253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).