[(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate

C15H18N6O6S — CID 140848348

IUPAC[(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
SMILESCC1(C)OC2[C@@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c1ncn1ccnc21
InChIInChI=1S/C15H18N6O6S/c1-15(2)26-10-8(5-24-28(16,22)23)25-14(11(10)27-15)21-7-18-9-12-17-3-4-20(12)6-19-13(9)21/h3-4,6-8,10-11,14H,5H2,1-2H3,(H2,16,22,23)/t8-,10+,11?,14-/m1/s1
InChIKeyWWAPWBYFERYBCS-XNZUMOJTSA-N
MW410.41 g/mol
LogP-0.28
Rot. Bonds4

About [(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate

[(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate (PubChem CID 140848348) has the molecular formula C15H18N6O6S and a molecular weight of 410.41 g/mol. Its IUPAC name is [(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate.

Molecular Properties

Compound Name[(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
PubChem CID140848348
Molecular FormulaC15H18N6O6S
Molecular Weight410.41 g/mol
Exact Mass410.10
IUPAC Name[(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
SMILESCC1(C)OC2[C@@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c1ncn1ccnc21
InChIInChI=1S/C15H18N6O6S/c1-15(2)26-10-8(5-24-28(16,22)23)25-14(11(10)27-15)21-7-18-9-12-17-3-4-20(12)6-19-13(9)21/h3-4,6-8,10-11,14H,5H2,1-2H3,(H2,16,22,23)/t8-,10+,11?,14-/m1/s1
InChIKeyWWAPWBYFERYBCS-XNZUMOJTSA-N
XLogP-0.28
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-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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Related Compounds

[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(2-phenylethyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293438
[(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293259
[(3aR,4R,6R,6aR)-2,2-diheptyl-4-imidazo[2,1-f]purin-3-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;hydrochloride
CID 171471163
[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 86691799
[(3aR,4R,6R,6aR)-4-(6-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 86607305
CID 131865007
CID 131865007
9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
[(3aR,4R,6R,6aR)-4-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 134500563
bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(sulfamoyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioate
CID 137390909
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(4-chloro-2-hydroxybenzoyl)sulfamate
CID 25041917
[(3aR,4R,6R,6aR)-4-(4-amino-3-carbamothioylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 134501280
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 25047763

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?
The IUPAC name of [(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate (CID 140848348) is [(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-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 [(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?
The canonical SMILES for [(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate is CC1(C)OC2[C@@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c1ncn1ccnc21.
What is the InChIKey of [(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?
The InChIKey is WWAPWBYFERYBCS-XNZUMOJTSA-N. The full InChI is InChI=1S/C15H18N6O6S/c1-15(2)26-10-8(5-24-28(16,22)23)25-14(11(10)27-15)21-7-18-9-12-17-3-4-20(12)6-19-13(9)21/h3-4,6-8,10-11,14H,5H2,1-2H3,(H2,16,22,23)/t8-,10+,11?,14-/m1/s1.
What are the key properties of [(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?
[(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate has a molecular weight of 410.41 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,6aS)-4-imidazo[2,1-f]purin-3-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate is sourced from PubChem (CID 140848348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).