1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione

C17H18N4O6 — CID 57396009

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione
SMILESCOc1ccc2nc(-c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)[nH]c2c1
InChIInChI=1S/C17H18N4O6/c1-26-8-2-3-10-11(4-8)19-15(18-10)9-6-21(17(25)20-16(9)24)14-5-12(23)13(7-22)27-14/h2-4,6,12-14,22-23H,5,7H2,1H3,(H,18,19)(H,20,24,25)/t12-,13+,14+/m0/s1
InChIKeyISUYYAKAVPMZIS-BFHYXJOUSA-N
MW374.35 g/mol
LogP-0.27
Rot. Bonds4

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione (PubChem CID 57396009) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione
PubChem CID57396009
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione
SMILESCOc1ccc2nc(-c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)[nH]c2c1
InChIInChI=1S/C17H18N4O6/c1-26-8-2-3-10-11(4-8)19-15(18-10)9-6-21(17(25)20-16(9)24)14-5-12(23)13(7-22)27-14/h2-4,6,12-14,22-23H,5,7H2,1H3,(H,18,19)(H,20,24,25)/t12-,13+,14+/m0/s1
InChIKeyISUYYAKAVPMZIS-BFHYXJOUSA-N
XLogP-0.27
TPSA142.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-(6-bromo-1H-benzimidazol-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102190635
5-(4-fluorophenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11151381
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylamino)pyrimidine-2,4-dione
CID 22253316
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-methylpyrrol-2-yl)pyrimidine-2,4-dione
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CID 89241147
5-(furan-3-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 515215
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
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CID 54370573
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iodophenyl)pyrimidine-2,4-dione
CID 10670271
5-(9,10-dioxoanthracen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25228276

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione (CID 57396009) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione is COc1ccc2nc(-c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)[nH]c2c1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione?
The InChIKey is ISUYYAKAVPMZIS-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-26-8-2-3-10-11(4-8)19-15(18-10)9-6-21(17(25)20-16(9)24)14-5-12(23)13(7-22)27-14/h2-4,6,12-14,22-23H,5,7H2,1H3,(H,18,19)(H,20,24,25)/t12-,13+,14+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione has a molecular weight of 374.35 g/mol, XLogP of -0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(6-methoxy-1H-benzimidazol-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 57396009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).