N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide

C15H20N4O6 — CID 23541122

IUPACN-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide
SMILESC#CCNc1cn([C@H]2C[C@H](O)[C@](CO)(CNC(C)=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C15H20N4O6/c1-3-4-16-10-6-19(14(24)18-13(10)23)12-5-11(22)15(8-20,25-12)7-17-9(2)21/h1,6,11-12,16,20,22H,4-5,7-8H2,2H3,(H,17,21)(H,18,23,24)/t11-,12+,15+/m0/s1
InChIKeyYLVZXUDCYZWBLC-YWPYICTPSA-N
MW352.35 g/mol
LogP-2.27
Rot. Bonds6

About N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide

N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide (PubChem CID 23541122) has the molecular formula C15H20N4O6 and a molecular weight of 352.35 g/mol. Its IUPAC name is N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide
PubChem CID23541122
Molecular FormulaC15H20N4O6
Molecular Weight352.35 g/mol
Exact Mass352.14
IUPAC NameN-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide
SMILESC#CCNc1cn([C@H]2C[C@H](O)[C@](CO)(CNC(C)=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C15H20N4O6/c1-3-4-16-10-6-19(14(24)18-13(10)23)12-5-11(22)15(8-20,25-12)7-17-9(2)21/h1,6,11-12,16,20,22H,4-5,7-8H2,2H3,(H,17,21)(H,18,23,24)/t11-,12+,15+/m0/s1
InChIKeyYLVZXUDCYZWBLC-YWPYICTPSA-N
XLogP-2.27
TPSA145.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide
CID 101024829
1-[(5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 176809417
1-[(2R,4S,5R)-5-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333771
5-bromo-1-[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 176809437
N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide
CID 54370573
actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 59968642
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333772
1-[(2R,4S,5S)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 170212957
1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 170173151
1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333774
1-[(2R,5R)-5-ethynyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87175436
1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
CID 170172357

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide (CID 23541122) is N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide is C#CCNc1cn([C@H]2C[C@H](O)[C@](CO)(CNC(C)=O)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide?
The InChIKey is YLVZXUDCYZWBLC-YWPYICTPSA-N. The full InChI is InChI=1S/C15H20N4O6/c1-3-4-16-10-6-19(14(24)18-13(10)23)12-5-11(22)15(8-20,25-12)7-17-9(2)21/h1,6,11-12,16,20,22H,4-5,7-8H2,2H3,(H,17,21)(H,18,23,24)/t11-,12+,15+/m0/s1.
What are the key properties of N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide?
N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide has a molecular weight of 352.35 g/mol, XLogP of -2.27, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,5R)-5-[2,4-dioxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 23541122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).