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

C18H20N6O4 — CID 78070678

IUPAC1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ncnc3c2ncn3C2CC(O)C(CO)O2)cc1
InChIInChI=1S/C18H20N6O4/c1-10-2-4-11(5-3-10)22-18(27)23-16-15-17(20-8-19-16)24(9-21-15)14-6-12(26)13(7-25)28-14/h2-5,8-9,12-14,25-26H,6-7H2,1H3,(H2,19,20,22,23,27)
InChIKeyMXFMSWVJIIBRFE-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.42
Rot. Bonds4

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

1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea (PubChem CID 78070678) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
PubChem CID78070678
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Name1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ncnc3c2ncn3C2CC(O)C(CO)O2)cc1
InChIInChI=1S/C18H20N6O4/c1-10-2-4-11(5-3-10)22-18(27)23-16-15-17(20-8-19-16)24(9-21-15)14-6-12(26)13(7-25)28-14/h2-5,8-9,12-14,25-26H,6-7H2,1H3,(H2,19,20,22,23,27)
InChIKeyMXFMSWVJIIBRFE-UHFFFAOYSA-N
XLogP1.42
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.42
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-phenylurea
CID 78064206
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
N-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pyridine-2-carboxamide
CID 78064189
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
CID 11164166
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide
CID 10592753
[4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate
CID 101467468
(4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid
CID 172700526
2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 101090046
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 166430198

Frequently Asked Questions

What is the IUPAC name of 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea (CID 78070678) is 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ncnc3c2ncn3C2CC(O)C(CO)O2)cc1.
What is the InChIKey of 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea?
The InChIKey is MXFMSWVJIIBRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4/c1-10-2-4-11(5-3-10)22-18(27)23-16-15-17(20-8-19-16)24(9-21-15)14-6-12(26)13(7-25)28-14/h2-5,8-9,12-14,25-26H,6-7H2,1H3,(H2,19,20,22,23,27).
What are the key properties of 1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea?
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea has a molecular weight of 384.40 g/mol, XLogP of 1.42, 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-(4-methylphenyl)urea is sourced from PubChem (CID 78070678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).