[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea

C12H18N4O7 — CID 150002970

IUPAC[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(CNC(N)=O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N4O7/c1-22-8-7(18)6(4-17)23-10(8)16-3-5(2-14-11(13)20)9(19)15-12(16)21/h3,6-8,10,17-18H,2,4H2,1H3,(H3,13,14,20)(H,15,19,21)/t6-,7-,8-,10-/m1/s1
InChIKeyDBRPJLAMIXRWMM-FDDDBJFASA-N
MW330.30 g/mol
LogP-3.03
Rot. Bonds5

About [1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea

[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea (PubChem CID 150002970) has the molecular formula C12H18N4O7 and a molecular weight of 330.30 g/mol. Its IUPAC name is [1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea.

Molecular Properties

Compound Name[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea
PubChem CID150002970
Molecular FormulaC12H18N4O7
Molecular Weight330.30 g/mol
Exact Mass330.12
IUPAC Name[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(CNC(N)=O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N4O7/c1-22-8-7(18)6(4-17)23-10(8)16-3-5(2-14-11(13)20)9(19)15-12(16)21/h3,6-8,10,17-18H,2,4H2,1H3,(H3,13,14,20)(H,15,19,21)/t6-,7-,8-,10-/m1/s1
InChIKeyDBRPJLAMIXRWMM-FDDDBJFASA-N
XLogP-3.03
TPSA168.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 5-3.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 118370248
2-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 14776496
methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate
CID 172745372
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid;2-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide
CID 175209111
1-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 155887099
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxo-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
CID 174190891
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-oxopropyl)pyrimidine-2,4-dione
CID 57450617
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
N-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]formamide
CID 175538459
5-(furan-2-yl)-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 137346607

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea?
The IUPAC name of [1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea (CID 150002970) is [1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea.
What is the SMILES notation for [1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea?
The canonical SMILES for [1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(CNC(N)=O)c(=O)[nH]c1=O.
What is the InChIKey of [1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea?
The InChIKey is DBRPJLAMIXRWMM-FDDDBJFASA-N. The full InChI is InChI=1S/C12H18N4O7/c1-22-8-7(18)6(4-17)23-10(8)16-3-5(2-14-11(13)20)9(19)15-12(16)21/h3,6-8,10,17-18H,2,4H2,1H3,(H3,13,14,20)(H,15,19,21)/t6-,7-,8-,10-/m1/s1.
What are the key properties of [1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea?
[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea has a molecular weight of 330.30 g/mol, XLogP of -3.03, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea is sourced from PubChem (CID 150002970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).