3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one

C13H16N4O5S — CID 174436409

IUPAC3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1c(=O)sc2cnc(N)nc21
InChIInChI=1S/C13H16N4O5S/c1-13(2)21-7-5(4-18)20-10(8(7)22-13)17-9-6(23-12(17)19)3-15-11(14)16-9/h3,5,7-8,10,18H,4H2,1-2H3,(H2,14,15,16)/t5-,7-,8-,10-/m1/s1
InChIKeyIQNBTPAYILWORN-VPCXQMTMSA-N
MW340.36 g/mol
LogP-0.16
Rot. Bonds2

About 3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one

3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 174436409) has the molecular formula C13H16N4O5S and a molecular weight of 340.36 g/mol. Its IUPAC name is 3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one
PubChem CID174436409
Molecular FormulaC13H16N4O5S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC Name3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1c(=O)sc2cnc(N)nc21
InChIInChI=1S/C13H16N4O5S/c1-13(2)21-7-5(4-18)20-10(8(7)22-13)17-9-6(23-12(17)19)3-15-11(14)16-9/h3,5,7-8,10,18H,4H2,1-2H3,(H2,14,15,16)/t5-,7-,8-,10-/m1/s1
InChIKeyIQNBTPAYILWORN-VPCXQMTMSA-N
XLogP-0.16
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

5-amino-3-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 71273177
5-amino-3-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 69337758
[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl propan-2-yl carbonate;(3aR,5R,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;[(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] acetate;[(2R,3R,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl carbonate;[(2R,3S,4R)-4,5-diacetyloxy-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 159030799
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one
CID 11348166
5-amino-2-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazin-3-one
CID 164541195
[(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] propan-2-yl carbonate
CID 24780399
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3-(2-phosphanylethoxy)oxolan-2-yl]methyl acetate
CID 90393004
[(3S,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 163650628
5-amino-3-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 71273164
5-amino-3-(3-ethyl-5-propyloxolan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 166775151
5-amino-3-(5-ethyloxolan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 143615324
[(3aR,4R,6R,6aS)-4-(6-amino-8-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 92533999

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 174436409) is 3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1c(=O)sc2cnc(N)nc21.
What is the InChIKey of 3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The InChIKey is IQNBTPAYILWORN-VPCXQMTMSA-N. The full InChI is InChI=1S/C13H16N4O5S/c1-13(2)21-7-5(4-18)20-10(8(7)22-13)17-9-6(23-12(17)19)3-15-11(14)16-9/h3,5,7-8,10,18H,4H2,1-2H3,(H2,14,15,16)/t5-,7-,8-,10-/m1/s1.
What are the key properties of 3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 340.36 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 174436409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).