[(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate

C20H21FN6O7S — CID 87293368

IUPAC[(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c(NC(=O)c3ccc(F)cc3)ncnc21
InChIInChI=1S/C20H21FN6O7S/c1-20(2)33-14-12(7-31-35(22,29)30)32-19(15(14)34-20)27-9-25-13-16(23-8-24-17(13)27)26-18(28)10-3-5-11(21)6-4-10/h3-6,8-9,12,14-15,19H,7H2,1-2H3,(H2,22,29,30)(H,23,24,26,28)/t12-,14-,15-,19-/m1/s1
InChIKeyBTHCYTRCCUKQEU-QEPJRFBGSA-N
MW508.49 g/mol
LogP0.86
Rot. Bonds6

About [(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate

[(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate (PubChem CID 87293368) has the molecular formula C20H21FN6O7S and a molecular weight of 508.49 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
PubChem CID87293368
Molecular FormulaC20H21FN6O7S
Molecular Weight508.49 g/mol
Exact Mass508.12
IUPAC Name[(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c(NC(=O)c3ccc(F)cc3)ncnc21
InChIInChI=1S/C20H21FN6O7S/c1-20(2)33-14-12(7-31-35(22,29)30)32-19(15(14)34-20)27-9-25-13-16(23-8-24-17(13)27)26-18(28)10-3-5-11(21)6-4-10/h3-6,8-9,12,14-15,19H,7H2,1-2H3,(H2,22,29,30)(H,23,24,26,28)/t12-,14-,15-,19-/m1/s1
InChIKeyBTHCYTRCCUKQEU-QEPJRFBGSA-N
XLogP0.86
TPSA169.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate (CID 87293368) is [(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c(NC(=O)c3ccc(F)cc3)ncnc21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?
The InChIKey is BTHCYTRCCUKQEU-QEPJRFBGSA-N. The full InChI is InChI=1S/C20H21FN6O7S/c1-20(2)33-14-12(7-31-35(22,29)30)32-19(15(14)34-20)27-9-25-13-16(23-8-24-17(13)27)26-18(28)10-3-5-11(21)6-4-10/h3-6,8-9,12,14-15,19H,7H2,1-2H3,(H2,22,29,30)(H,23,24,26,28)/t12-,14-,15-,19-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?
[(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate has a molecular weight of 508.49 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate is sourced from PubChem (CID 87293368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).