[(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate

C13H22N4O5S — CID 87159806

IUPAC[(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate
SMILESCc1nc(C)c(C)c(N[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C13H22N4O5S/c1-6-7(2)15-8(3)16-13(6)17-10-4-9(11(18)12(10)19)5-22-23(14,20)21/h9-12,18-19H,4-5H2,1-3H3,(H2,14,20,21)(H,15,16,17)/t9-,10+,11+,12-/m0/s1
InChIKeyMIYVHCCLUUGZGE-QCNOEVLYSA-N
MW346.41 g/mol
LogP-0.86
Rot. Bonds5

About [(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate

[(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate (PubChem CID 87159806) has the molecular formula C13H22N4O5S and a molecular weight of 346.41 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate
PubChem CID87159806
Molecular FormulaC13H22N4O5S
Molecular Weight346.41 g/mol
Exact Mass346.13
IUPAC Name[(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate
SMILESCc1nc(C)c(C)c(N[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C13H22N4O5S/c1-6-7(2)15-8(3)16-13(6)17-10-4-9(11(18)12(10)19)5-22-23(14,20)21/h9-12,18-19H,4-5H2,1-3H3,(H2,14,20,21)(H,15,16,17)/t9-,10+,11+,12-/m0/s1
InChIKeyMIYVHCCLUUGZGE-QCNOEVLYSA-N
XLogP-0.86
TPSA147.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate (CID 87159806) is [(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate is Cc1nc(C)c(C)c(N[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of [(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate?
The InChIKey is MIYVHCCLUUGZGE-QCNOEVLYSA-N. The full InChI is InChI=1S/C13H22N4O5S/c1-6-7(2)15-8(3)16-13(6)17-10-4-9(11(18)12(10)19)5-22-23(14,20)21/h9-12,18-19H,4-5H2,1-3H3,(H2,14,20,21)(H,15,16,17)/t9-,10+,11+,12-/m0/s1.
What are the key properties of [(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate?
[(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate has a molecular weight of 346.41 g/mol, XLogP of -0.86, 5 rotatable bonds, 4 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-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 87159806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).