7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one

C17H17N3O6S — CID 135875934

IUPAC7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one
SMILESC[C@@]12OC(c3cccs3)O[C@@H]1[C@@H](CO)O[C@H]2c1coc2c(=O)[nH]c(N)nc12
InChIInChI=1S/C17H17N3O6S/c1-17-12(7-6-23-11-10(7)19-16(18)20-14(11)22)24-8(5-21)13(17)25-15(26-17)9-3-2-4-27-9/h2-4,6,8,12-13,15,21H,5H2,1H3,(H3,18,19,20,22)/t8-,12+,13-,15?,17+/m1/s1
InChIKeyNPXHMGWHEMXYLR-FCYUABQSSA-N
MW391.41 g/mol
LogP1.46
Rot. Bonds3

About 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one

7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one (PubChem CID 135875934) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one
PubChem CID135875934
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Name7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one
SMILESC[C@@]12OC(c3cccs3)O[C@@H]1[C@@H](CO)O[C@H]2c1coc2c(=O)[nH]c(N)nc12
InChIInChI=1S/C17H17N3O6S/c1-17-12(7-6-23-11-10(7)19-16(18)20-14(11)22)24-8(5-21)13(17)25-15(26-17)9-3-2-4-27-9/h2-4,6,8,12-13,15,21H,5H2,1H3,(H3,18,19,20,22)/t8-,12+,13-,15?,17+/m1/s1
InChIKeyNPXHMGWHEMXYLR-FCYUABQSSA-N
XLogP1.46
TPSA132.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

[(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate
CID 25118986
ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate
CID 24806511
ethyl (2R,4S,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate
CID 135069862
2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one
CID 136648350
[(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate
CID 135876082
2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane
CID 157161736
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 141262048
2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid
CID 123672356
(5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one
CID 132536535
2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135870546
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one (CID 135875934) is 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one is C[C@@]12OC(c3cccs3)O[C@@H]1[C@@H](CO)O[C@H]2c1coc2c(=O)[nH]c(N)nc12.
What is the InChIKey of 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one?
The InChIKey is NPXHMGWHEMXYLR-FCYUABQSSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-17-12(7-6-23-11-10(7)19-16(18)20-14(11)22)24-8(5-21)13(17)25-15(26-17)9-3-2-4-27-9/h2-4,6,8,12-13,15,21H,5H2,1H3,(H3,18,19,20,22)/t8-,12+,13-,15?,17+/m1/s1.
What are the key properties of 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one?
7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one has a molecular weight of 391.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135875934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).