[(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

C21H25N5O6S — CID 87293438

IUPAC[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c(CCc3ccccc3)ncnc21
InChIInChI=1S/C21H25N5O6S/c1-21(2)31-17-15(10-29-33(22,27)28)30-20(18(17)32-21)26-12-25-16-14(23-11-24-19(16)26)9-8-13-6-4-3-5-7-13/h3-7,11-12,15,17-18,20H,8-10H2,1-2H3,(H2,22,27,28)/t15-,17-,18-,20-/m1/s1
InChIKeyWHDFROBMYDMQCO-DLVXIWMQSA-N
MW475.53 g/mol
LogP1.25
Rot. Bonds7

About [(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

[(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 (PubChem CID 87293438) has the molecular formula C21H25N5O6S and a molecular weight of 475.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87293438
Molecular FormulaC21H25N5O6S
Molecular Weight475.53 g/mol
Exact Mass475.15
IUPAC Name[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c(CCc3ccccc3)ncnc21
InChIInChI=1S/C21H25N5O6S/c1-21(2)31-17-15(10-29-33(22,27)28)30-20(18(17)32-21)26-12-25-16-14(23-11-24-19(16)26)9-8-13-6-4-3-5-7-13/h3-7,11-12,15,17-18,20H,8-10H2,1-2H3,(H2,22,27,28)/t15-,17-,18-,20-/m1/s1
InChIKeyWHDFROBMYDMQCO-DLVXIWMQSA-N
XLogP1.25
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 25260175
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol
CID 158611587
[(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
[(3aR,4R,6R,6aR)-4-[6-(hydroxymethyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 175378926
[2,2-dimethyl-4-[6-(3-phenylpropylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 58882212
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
(2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol
CID 165065216
benzyl N-[[(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]methylsulfamoyl]carbamate
CID 18665945
9-[(3aR,4R,6S,6aS)-6-(bromomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylpurin-6-amine
CID 155906148
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzenesulfonamide
CID 67165105

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c(CCc3ccccc3)ncnc21.
What is the InChIKey of [(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?
The InChIKey is WHDFROBMYDMQCO-DLVXIWMQSA-N. The full InChI is InChI=1S/C21H25N5O6S/c1-21(2)31-17-15(10-29-33(22,27)28)30-20(18(17)32-21)26-12-25-16-14(23-11-24-19(16)26)9-8-13-6-4-3-5-7-13/h3-7,11-12,15,17-18,20H,8-10H2,1-2H3,(H2,22,27,28)/t15-,17-,18-,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 475.53 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87293438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).