2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide

C14H19N5O5S2 — CID 137297182

IUPAC2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide
SMILESCCC(O)C1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](CC(=O)NC)S1
InChIInChI=1S/C14H19N5O5S2/c1-3-5(20)12-24-11(6(25-12)4-7(21)16-2)19-9-8(26-14(19)23)10(22)18-13(15)17-9/h5-6,11-12,20H,3-4H2,1-2H3,(H,16,21)(H3,15,17,18,22)/t5?,6-,11+,12?/m0/s1
InChIKeyHYNFTWOGHAFKAK-MLWGWQKBSA-N
MW401.47 g/mol
LogP-0.41
Rot. Bonds5

About 2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide

2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide (PubChem CID 137297182) has the molecular formula C14H19N5O5S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide
PubChem CID137297182
Molecular FormulaC14H19N5O5S2
Molecular Weight401.47 g/mol
Exact Mass401.08
IUPAC Name2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide
SMILESCCC(O)C1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](CC(=O)NC)S1
InChIInChI=1S/C14H19N5O5S2/c1-3-5(20)12-24-11(6(25-12)4-7(21)16-2)19-9-8(26-14(19)23)10(22)18-13(15)17-9/h5-6,11-12,20H,3-4H2,1-2H3,(H,16,21)(H3,15,17,18,22)/t5?,6-,11+,12?/m0/s1
InChIKeyHYNFTWOGHAFKAK-MLWGWQKBSA-N
XLogP-0.41
TPSA152.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide with MolForge

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Related Compounds

2-[(2S,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]acetic acid
CID 137297183
2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxypropyl]-1,3-oxathiolan-4-yl]-N,N-dimethylacetamide
CID 137297170
2-[(2R,4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N,N-dimethylacetamide
CID 137297176
2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N,N-dimethylacetamide
CID 137297172
2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxypentyl]-1,3-oxathiolan-4-yl]acetic acid
CID 137297161
2-[5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[(1S)-1-hydroxyethyl]-1,3-oxathiolan-4-yl]acetic acid
CID 137098021
2-[(1S)-1-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-(2-methoxy-2-oxoethyl)-1,3-oxathiolan-2-yl]propyl]benzoic acid
CID 137297178
5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108721
5-amino-3-[5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 145414487
5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108736
5-amino-3-[(2R,3R,4R,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135438497
5-amino-3-[(2R,3R,5S)-3-azido-5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108756

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide?
The IUPAC name of 2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide (CID 137297182) is 2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide is CCC(O)C1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](CC(=O)NC)S1.
What is the InChIKey of 2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide?
The InChIKey is HYNFTWOGHAFKAK-MLWGWQKBSA-N. The full InChI is InChI=1S/C14H19N5O5S2/c1-3-5(20)12-24-11(6(25-12)4-7(21)16-2)19-9-8(26-14(19)23)10(22)18-13(15)17-9/h5-6,11-12,20H,3-4H2,1-2H3,(H,16,21)(H3,15,17,18,22)/t5?,6-,11+,12?/m0/s1.
What are the key properties of 2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide?
2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide has a molecular weight of 401.47 g/mol, XLogP of -0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(1-hydroxypropyl)-1,3-oxathiolan-4-yl]-N-methylacetamide is sourced from PubChem (CID 137297182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).