methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate

C15H24N4O5S — CID 118194068

IUPACmethyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate
SMILESCOS(=O)(=O)N[C@H]1C[C@@H](Oc2cc(NC3CCCC3)ncn2)C[C@@H]1O
InChIInChI=1S/C15H24N4O5S/c1-23-25(21,22)19-12-6-11(7-13(12)20)24-15-8-14(16-9-17-15)18-10-4-2-3-5-10/h8-13,19-20H,2-7H2,1H3,(H,16,17,18)/t11-,12+,13+/m1/s1
InChIKeyCMCURTHYXZXHRT-AGIUHOORSA-N
MW372.45 g/mol
LogP0.58
Rot. Bonds7

About methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate

methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate (PubChem CID 118194068) has the molecular formula C15H24N4O5S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate
PubChem CID118194068
Molecular FormulaC15H24N4O5S
Molecular Weight372.45 g/mol
Exact Mass372.15
IUPAC Namemethyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate
SMILESCOS(=O)(=O)N[C@H]1C[C@@H](Oc2cc(NC3CCCC3)ncn2)C[C@@H]1O
InChIInChI=1S/C15H24N4O5S/c1-23-25(21,22)19-12-6-11(7-13(12)20)24-15-8-14(16-9-17-15)18-10-4-2-3-5-10/h8-13,19-20H,2-7H2,1H3,(H,16,17,18)/t11-,12+,13+/m1/s1
InChIKeyCMCURTHYXZXHRT-AGIUHOORSA-N
XLogP0.58
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate?
The IUPAC name of methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate (CID 118194068) is methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate.
What is the SMILES notation for methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate?
The canonical SMILES for methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate is COS(=O)(=O)N[C@H]1C[C@@H](Oc2cc(NC3CCCC3)ncn2)C[C@@H]1O.
What is the InChIKey of methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate?
The InChIKey is CMCURTHYXZXHRT-AGIUHOORSA-N. The full InChI is InChI=1S/C15H24N4O5S/c1-23-25(21,22)19-12-6-11(7-13(12)20)24-15-8-14(16-9-17-15)18-10-4-2-3-5-10/h8-13,19-20H,2-7H2,1H3,(H,16,17,18)/t11-,12+,13+/m1/s1.
What are the key properties of methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate?
methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate has a molecular weight of 372.45 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S,4R)-4-[6-(cyclopentylamino)pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]sulfamate is sourced from PubChem (CID 118194068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).