N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide

C24H24N4O5S2 — CID 170395235

IUPACN-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(=O)(=O)c1ccc3ccccc3c1)O[C@H]2c1csc2c(N)ncnc12
InChIInChI=1S/C24H24N4O5S2/c1-24(2)32-20-17(10-28-35(29,30)15-8-7-13-5-3-4-6-14(13)9-15)31-19(21(20)33-24)16-11-34-22-18(16)26-12-27-23(22)25/h3-9,11-12,17,19-21,28H,10H2,1-2H3,(H2,25,26,27)/t17-,19+,20-,21+/m1/s1
InChIKeyGTFOXCDFYSOBLF-PMXSJFBMSA-N
MW512.61 g/mol
LogP3.37
Rot. Bonds5

About N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide

N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide (PubChem CID 170395235) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide
PubChem CID170395235
Molecular FormulaC24H24N4O5S2
Molecular Weight512.61 g/mol
Exact Mass512.12
IUPAC NameN-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(=O)(=O)c1ccc3ccccc3c1)O[C@H]2c1csc2c(N)ncnc12
InChIInChI=1S/C24H24N4O5S2/c1-24(2)32-20-17(10-28-35(29,30)15-8-7-13-5-3-4-6-14(13)9-15)31-19(21(20)33-24)16-11-34-22-18(16)26-12-27-23(22)25/h3-9,11-12,17,19-21,28H,10H2,1-2H3,(H2,25,26,27)/t17-,19+,20-,21+/m1/s1
InChIKeyGTFOXCDFYSOBLF-PMXSJFBMSA-N
XLogP3.37
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide (CID 170395235) is N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(=O)(=O)c1ccc3ccccc3c1)O[C@H]2c1csc2c(N)ncnc12.
What is the InChIKey of N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide?
The InChIKey is GTFOXCDFYSOBLF-PMXSJFBMSA-N. The full InChI is InChI=1S/C24H24N4O5S2/c1-24(2)32-20-17(10-28-35(29,30)15-8-7-13-5-3-4-6-14(13)9-15)31-19(21(20)33-24)16-11-34-22-18(16)26-12-27-23(22)25/h3-9,11-12,17,19-21,28H,10H2,1-2H3,(H2,25,26,27)/t17-,19+,20-,21+/m1/s1.
What are the key properties of N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide?
N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide has a molecular weight of 512.61 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4S,6R,6aR)-4-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 170395235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).