1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea

C17H18N6O4 — CID 78064206

IUPAC1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1CC(O)C(CO)O1
InChIInChI=1S/C17H18N6O4/c24-7-12-11(25)6-13(27-12)23-9-20-14-15(18-8-19-16(14)23)22-17(26)21-10-4-2-1-3-5-10/h1-5,8-9,11-13,24-25H,6-7H2,(H2,18,19,21,22,26)
InChIKeyYITFPAXHKGVXGK-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.11
Rot. Bonds4

About 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea

1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea (PubChem CID 78064206) has the molecular formula C17H18N6O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
PubChem CID78064206
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC Name1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1CC(O)C(CO)O1
InChIInChI=1S/C17H18N6O4/c24-7-12-11(25)6-13(27-12)23-9-20-14-15(18-8-19-16(14)23)22-17(26)21-10-4-2-1-3-5-10/h1-5,8-9,11-13,24-25H,6-7H2,(H2,18,19,21,22,26)
InChIKeyYITFPAXHKGVXGK-UHFFFAOYSA-N
XLogP1.11
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
CID 78070678
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
N-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pyridine-2-carboxamide
CID 78064189
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
(4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid
CID 172700526
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide
CID 10592753
2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 101090046
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
[4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate
CID 101467468
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225

Frequently Asked Questions

What is the IUPAC name of 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea?
The IUPAC name of 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea (CID 78064206) is 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea.
What is the SMILES notation for 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea?
The canonical SMILES for 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1CC(O)C(CO)O1.
What is the InChIKey of 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea?
The InChIKey is YITFPAXHKGVXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4/c24-7-12-11(25)6-13(27-12)23-9-20-14-15(18-8-19-16(14)23)22-17(26)21-10-4-2-1-3-5-10/h1-5,8-9,11-13,24-25H,6-7H2,(H2,18,19,21,22,26).
What are the key properties of 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea?
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea has a molecular weight of 370.37 g/mol, XLogP of 1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea is sourced from PubChem (CID 78064206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).