[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium

C14H22N3O7S+ — CID 162639687

IUPAC[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
SMILESC[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21N3O7S/c1-25(5-3-7(15)13(21)22)6-8-10(19)11(20)12(24-8)17-4-2-9(18)16-14(17)23/h2,4,7-8,10-12,19-20H,3,5-6,15H2,1H3,(H-,16,18,21,22,23)/p+1/t7-,8+,10+,11+,12+,25?/m0/s1
InChIKeyIBNVLXGDUJYQHQ-OJANYLEWSA-O
MW376.41 g/mol
LogP-2.79
Rot. Bonds7

About [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium

[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium (PubChem CID 162639687) has the molecular formula C14H22N3O7S+ and a molecular weight of 376.41 g/mol. Its IUPAC name is [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium.

Molecular Properties

Compound Name[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
PubChem CID162639687
Molecular FormulaC14H22N3O7S+
Molecular Weight376.41 g/mol
Exact Mass376.12
IUPAC Name[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
SMILESC[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21N3O7S/c1-25(5-3-7(15)13(21)22)6-8-10(19)11(20)12(24-8)17-4-2-9(18)16-14(17)23/h2,4,7-8,10-12,19-20H,3,5-6,15H2,1H3,(H-,16,18,21,22,23)/p+1/t7-,8+,10+,11+,12+,25?/m0/s1
InChIKeyIBNVLXGDUJYQHQ-OJANYLEWSA-O
XLogP-2.79
TPSA167.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-2.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-(3,4-dihydroxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione
CID 20822770
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101420388
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium?
The IUPAC name of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium (CID 162639687) is [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium.
What is the SMILES notation for [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium?
The canonical SMILES for [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium is C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium?
The InChIKey is IBNVLXGDUJYQHQ-OJANYLEWSA-O. The full InChI is InChI=1S/C14H21N3O7S/c1-25(5-3-7(15)13(21)22)6-8-10(19)11(20)12(24-8)17-4-2-9(18)16-14(17)23/h2,4,7-8,10-12,19-20H,3,5-6,15H2,1H3,(H-,16,18,21,22,23)/p+1/t7-,8+,10+,11+,12+,25?/m0/s1.
What are the key properties of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium?
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium has a molecular weight of 376.41 g/mol, XLogP of -2.79, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium is sourced from PubChem (CID 162639687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).