5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

C14H18N4O5S — CID 149033705

IUPAC5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESNc1nc2c(sc(=O)n2[C@@H]2OC(CO)C[C@H]2C(O)C2CC2)c(=O)[nH]1
InChIInChI=1S/C14H18N4O5S/c15-13-16-10-9(11(21)17-13)24-14(22)18(10)12-7(3-6(4-19)23-12)8(20)5-1-2-5/h5-8,12,19-20H,1-4H2,(H3,15,16,17,21)/t6?,7-,8?,12+/m0/s1
InChIKeyQGFJVMCECXUTOL-VNZRZKDLSA-N
MW354.39 g/mol
LogP-0.60
Rot. Bonds4

About 5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (PubChem CID 149033705) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is 5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
PubChem CID149033705
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESNc1nc2c(sc(=O)n2[C@@H]2OC(CO)C[C@H]2C(O)C2CC2)c(=O)[nH]1
InChIInChI=1S/C14H18N4O5S/c15-13-16-10-9(11(21)17-13)24-14(22)18(10)12-7(3-6(4-19)23-12)8(20)5-1-2-5/h5-8,12,19-20H,1-4H2,(H3,15,16,17,21)/t6?,7-,8?,12+/m0/s1
InChIKeyQGFJVMCECXUTOL-VNZRZKDLSA-N
XLogP-0.60
TPSA143.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-amino-3-[3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 166775130
5-amino-3-[3-[(2-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 166775164
[(2R,3R,5S)-2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 135453230
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-7-hydroxy-3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-2-one;5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 157286889
5-amino-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 171395660
5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135850829
5-amino-3-[(2R,3S,5R)-5-ethyl-3-(2-hydroxypropan-2-yl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 162121995
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,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 147154349
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (CID 149033705) is 5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for 5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is Nc1nc2c(sc(=O)n2[C@@H]2OC(CO)C[C@H]2C(O)C2CC2)c(=O)[nH]1.
What is the InChIKey of 5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The InChIKey is QGFJVMCECXUTOL-VNZRZKDLSA-N. The full InChI is InChI=1S/C14H18N4O5S/c15-13-16-10-9(11(21)17-13)24-14(22)18(10)12-7(3-6(4-19)23-12)8(20)5-1-2-5/h5-8,12,19-20H,1-4H2,(H3,15,16,17,21)/t6?,7-,8?,12+/m0/s1.
What are the key properties of 5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione has a molecular weight of 354.39 g/mol, XLogP of -0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2R,3S)-3-[cyclopropyl(hydroxy)methyl]-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 149033705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).