sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate

C17H25N4NaO10 — CID 46876929

IUPACsodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate
SMILESCC(=O)[O-].CC(C)(NC(=O)CO)C(=O)Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.[Na+]
InChIInChI=1S/C15H22N4O8.C2H4O2.Na/c1-15(2,18-9(22)6-21)13(25)16-8-3-4-19(14(26)17-8)12-11(24)10(23)7(5-20)27-12;1-2(3)4;/h3-4,7,10-12,20-21,23-24H,5-6H2,1-2H3,(H,18,22)(H,16,17,25,26);1H3,(H,3,4);/q;;+1/p-1/t7-,10-,11+,12?;;/m1../s1
InChIKeyQBBSQTCUOBUZIM-ODKAOCOWSA-M
MW468.40 g/mol
LogP-7.56
Rot. Bonds6

About sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate

sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate (PubChem CID 46876929) has the molecular formula C17H25N4NaO10 and a molecular weight of 468.40 g/mol. Its IUPAC name is sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate.

Molecular Properties

Compound Namesodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate
PubChem CID46876929
Molecular FormulaC17H25N4NaO10
Molecular Weight468.40 g/mol
Exact Mass468.15
IUPAC Namesodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate
SMILESCC(=O)[O-].CC(C)(NC(=O)CO)C(=O)Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.[Na+]
InChIInChI=1S/C15H22N4O8.C2H4O2.Na/c1-15(2,18-9(22)6-21)13(25)16-8-3-4-19(14(26)17-8)12-11(24)10(23)7(5-20)27-12;1-2(3)4;/h3-4,7,10-12,20-21,23-24H,5-6H2,1-2H3,(H,18,22)(H,16,17,25,26);1H3,(H,3,4);/q;;+1/p-1/t7-,10-,11+,12?;;/m1../s1
InChIKeyQBBSQTCUOBUZIM-ODKAOCOWSA-M
XLogP-7.56
TPSA223.37 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500468.40
LogP ≤ 5-7.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate with MolForge

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Related Compounds

N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide
CID 170902536
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239
(3R)-3-amino-N-[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 163922731
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(prop-2-ynylamino)pyrimidin-2-one
CID 158523456
N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 7291906
ethyl 4-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 91476096
2-[[2-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]methoxy]acetamide
CID 58271903

Frequently Asked Questions

What is the IUPAC name of sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate?
The IUPAC name of sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate (CID 46876929) is sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate.
What is the SMILES notation for sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate?
The canonical SMILES for sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate is CC(=O)[O-].CC(C)(NC(=O)CO)C(=O)Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.[Na+].
What is the InChIKey of sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate?
The InChIKey is QBBSQTCUOBUZIM-ODKAOCOWSA-M. The full InChI is InChI=1S/C15H22N4O8.C2H4O2.Na/c1-15(2,18-9(22)6-21)13(25)16-8-3-4-19(14(26)17-8)12-11(24)10(23)7(5-20)27-12;1-2(3)4;/h3-4,7,10-12,20-21,23-24H,5-6H2,1-2H3,(H,18,22)(H,16,17,25,26);1H3,(H,3,4);/q;;+1/p-1/t7-,10-,11+,12?;;/m1../s1.
What are the key properties of sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate?
sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate has a molecular weight of 468.40 g/mol, XLogP of -7.56, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[(2-hydroxyacetyl)amino]-2-methylpropanamide;acetate is sourced from PubChem (CID 46876929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).