3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea

C11H16N6O6 — CID 5096785

IUPAC3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea
SMILESCN(N=O)C(=O)NC1C(CO)OC(n2ccc(N)nc2=O)C1O
InChIInChI=1S/C11H16N6O6/c1-16(15-22)10(20)14-7-5(4-18)23-9(8(7)19)17-3-2-6(12)13-11(17)21/h2-3,5,7-9,18-19H,4H2,1H3,(H,14,20)(H2,12,13,21)
InChIKeyOLIFMEWUOOHLGX-UHFFFAOYSA-N
MW328.29 g/mol
LogP-2.23
Rot. Bonds4

About 3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea

3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea (PubChem CID 5096785) has the molecular formula C11H16N6O6 and a molecular weight of 328.29 g/mol. Its IUPAC name is 3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea.

Molecular Properties

Compound Name3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea
PubChem CID5096785
Molecular FormulaC11H16N6O6
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea
SMILESCN(N=O)C(=O)NC1C(CO)OC(n2ccc(N)nc2=O)C1O
InChIInChI=1S/C11H16N6O6/c1-16(15-22)10(20)14-7-5(4-18)23-9(8(7)19)17-3-2-6(12)13-11(17)21/h2-3,5,7-9,18-19H,4H2,1H3,(H,14,20)(H2,12,13,21)
InChIKeyOLIFMEWUOOHLGX-UHFFFAOYSA-N
XLogP-2.23
TPSA172.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 175676585
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 135354225
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142242
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142243
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-nitrosooxolan-2-yl]pyrimidin-2-one
CID 88900997
CID 162465121
CID 162465121
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10848727

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea?
The IUPAC name of 3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea (CID 5096785) is 3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea.
What is the SMILES notation for 3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea?
The canonical SMILES for 3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea is CN(N=O)C(=O)NC1C(CO)OC(n2ccc(N)nc2=O)C1O.
What is the InChIKey of 3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea?
The InChIKey is OLIFMEWUOOHLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O6/c1-16(15-22)10(20)14-7-5(4-18)23-9(8(7)19)17-3-2-6(12)13-11(17)21/h2-3,5,7-9,18-19H,4H2,1H3,(H,14,20)(H2,12,13,21).
What are the key properties of 3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea?
3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea has a molecular weight of 328.29 g/mol, XLogP of -2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea is sourced from PubChem (CID 5096785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).