[(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate

C23H27N5O6S — CID 87169020

IUPAC[(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-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]2c1c[nH]c2c(N[C@H]3CCc4ccccc43)ncnc12
InChIInChI=1S/C23H27N5O6S/c1-23(2)33-20-16(10-31-35(24,29)30)32-19(21(20)34-23)14-9-25-18-17(14)26-11-27-22(18)28-15-8-7-12-5-3-4-6-13(12)15/h3-6,9,11,15-16,19-21,25H,7-8,10H2,1-2H3,(H2,24,29,30)(H,26,27,28)/t15-,16+,19-,20+,21-/m0/s1
InChIKeyQXMJQONLWCLURK-FNCFORQESA-N
MW501.57 g/mol
LogP2.24
Rot. Bonds6

About [(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate

[(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate (PubChem CID 87169020) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
PubChem CID87169020
Molecular FormulaC23H27N5O6S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Name[(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-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]2c1c[nH]c2c(N[C@H]3CCc4ccccc43)ncnc12
InChIInChI=1S/C23H27N5O6S/c1-23(2)33-20-16(10-31-35(24,29)30)32-19(21(20)34-23)14-9-25-18-17(14)26-11-27-22(18)28-15-8-7-12-5-3-4-6-13(12)15/h3-6,9,11,15-16,19-21,25H,7-8,10H2,1-2H3,(H2,24,29,30)(H,26,27,28)/t15-,16+,19-,20+,21-/m0/s1
InChIKeyQXMJQONLWCLURK-FNCFORQESA-N
XLogP2.24
TPSA150.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-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 [(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?
The IUPAC name of [(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate (CID 87169020) is [(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-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 [(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?
The canonical SMILES for [(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-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]2c1c[nH]c2c(N[C@H]3CCc4ccccc43)ncnc12.
What is the InChIKey of [(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?
The InChIKey is QXMJQONLWCLURK-FNCFORQESA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-23(2)33-20-16(10-31-35(24,29)30)32-19(21(20)34-23)14-9-25-18-17(14)26-11-27-22(18)28-15-8-7-12-5-3-4-6-13(12)15/h3-6,9,11,15-16,19-21,25H,7-8,10H2,1-2H3,(H2,24,29,30)(H,26,27,28)/t15-,16+,19-,20+,21-/m0/s1.
What are the key properties of [(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?
[(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate has a molecular weight of 501.57 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate is sourced from PubChem (CID 87169020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).