[(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane

C20H29N7O4S — CID 157180484

IUPAC[(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane
SMILESC.CN(C)c1ccccc1-c1nc2ncnc(N[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)c2[nH]1
InChIInChI=1S/C19H25N7O4S.CH4/c1-26(2)14-6-4-3-5-13(14)17-24-16-18(21-10-22-19(16)25-17)23-12-7-11(15(27)8-12)9-30-31(20,28)29;/h3-6,10-12,15,27H,7-9H2,1-2H3,(H2,20,28,29)(H2,21,22,23,24,25);1H4/t11-,12+,15-;/m0./s1
InChIKeyAONAHDKLKGIMJS-SAEKRPGTSA-N
MW463.56 g/mol
LogP1.49
Rot. Bonds7

About [(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane

[(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane (PubChem CID 157180484) has the molecular formula C20H29N7O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane
PubChem CID157180484
Molecular FormulaC20H29N7O4S
Molecular Weight463.56 g/mol
Exact Mass463.20
IUPAC Name[(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane
SMILESC.CN(C)c1ccccc1-c1nc2ncnc(N[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)c2[nH]1
InChIInChI=1S/C19H25N7O4S.CH4/c1-26(2)14-6-4-3-5-13(14)17-24-16-18(21-10-22-19(16)25-17)23-12-7-11(15(27)8-12)9-30-31(20,28)29;/h3-6,10-12,15,27H,7-9H2,1-2H3,(H2,20,28,29)(H2,21,22,23,24,25);1H4/t11-,12+,15-;/m0./s1
InChIKeyAONAHDKLKGIMJS-SAEKRPGTSA-N
XLogP1.49
TPSA159.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane?
The IUPAC name of [(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane (CID 157180484) is [(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane.
What is the SMILES notation for [(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane?
The canonical SMILES for [(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane is C.CN(C)c1ccccc1-c1nc2ncnc(N[C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)c2[nH]1.
What is the InChIKey of [(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane?
The InChIKey is AONAHDKLKGIMJS-SAEKRPGTSA-N. The full InChI is InChI=1S/C19H25N7O4S.CH4/c1-26(2)14-6-4-3-5-13(14)17-24-16-18(21-10-22-19(16)25-17)23-12-7-11(15(27)8-12)9-30-31(20,28)29;/h3-6,10-12,15,27H,7-9H2,1-2H3,(H2,20,28,29)(H2,21,22,23,24,25);1H4/t11-,12+,15-;/m0./s1.
What are the key properties of [(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane?
[(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane has a molecular weight of 463.56 g/mol, XLogP of 1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[[8-[2-(dimethylamino)phenyl]-7H-purin-6-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;methane is sourced from PubChem (CID 157180484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).