[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate

C13H18N4O5S — CID 58944623

IUPAC[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N4O5S/c1-7-9-2-3-17(13(9)16-6-15-7)10-4-8(11(18)12(10)19)5-22-23(14,20)21/h2-3,6,8,10-12,18-19H,4-5H2,1H3,(H2,14,20,21)/t8-,10+,11+,12-/m0/s1
InChIKeyRAZIJUXMFWFWKG-GMNPVEAJSA-N
MW342.38 g/mol
LogP-0.76
Rot. Bonds4

About [(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate

[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate (PubChem CID 58944623) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
PubChem CID58944623
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC Name[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N4O5S/c1-7-9-2-3-17(13(9)16-6-15-7)10-4-8(11(18)12(10)19)5-22-23(14,20)21/h2-3,6,8,10-12,18-19H,4-5H2,1H3,(H2,14,20,21)/t8-,10+,11+,12-/m0/s1
InChIKeyRAZIJUXMFWFWKG-GMNPVEAJSA-N
XLogP-0.76
TPSA140.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate
CID 58944575
bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate
CID 138521086
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(dimethylamino)methyl]cyclopentane-1,2-diol
CID 129189796
(1R,3R,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 159888953
(1R,2S,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 146602862
[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
CID 24966994
[(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
CID 24966641
[(1R,2R,4S)-2-hydroxy-4-[4-[[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
CID 87839586
[(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
CID 123981796
[(1S,2R,3S,4R)-2,3-dihydroxy-4-[(6-methylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate
CID 59671374
[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 58944615
[(1S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 88557248

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate (CID 58944623) is [(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate is Cc1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate?
The InChIKey is RAZIJUXMFWFWKG-GMNPVEAJSA-N. The full InChI is InChI=1S/C13H18N4O5S/c1-7-9-2-3-17(13(9)16-6-15-7)10-4-8(11(18)12(10)19)5-22-23(14,20)21/h2-3,6,8,10-12,18-19H,4-5H2,1H3,(H2,14,20,21)/t8-,10+,11+,12-/m0/s1.
What are the key properties of [(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate?
[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate has a molecular weight of 342.38 g/mol, XLogP of -0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate is sourced from PubChem (CID 58944623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).