[(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C17H29N5O5S — CID 118421584

IUPAC[(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC(Nc2ccnc(NCC3CCCCC3)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H29N5O5S/c18-28(25,26)27-10-12-8-13(16(24)15(12)23)21-14-6-7-19-17(22-14)20-9-11-4-2-1-3-5-11/h6-7,11-13,15-16,23-24H,1-5,8-10H2,(H2,18,25,26)(H2,19,20,21,22)/t12-,13?,15-,16+/m1/s1
InChIKeyFTQUIPPXVTVAKQ-WPXLMEDKSA-N
MW415.52 g/mol
LogP0.21
Rot. Bonds8

About [(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 118421584) has the molecular formula C17H29N5O5S and a molecular weight of 415.52 g/mol. Its IUPAC name is [(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID118421584
Molecular FormulaC17H29N5O5S
Molecular Weight415.52 g/mol
Exact Mass415.19
IUPAC Name[(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC(Nc2ccnc(NCC3CCCCC3)n2)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H29N5O5S/c18-28(25,26)27-10-12-8-13(16(24)15(12)23)21-14-6-7-19-17(22-14)20-9-11-4-2-1-3-5-11/h6-7,11-13,15-16,23-24H,1-5,8-10H2,(H2,18,25,26)(H2,19,20,21,22)/t12-,13?,15-,16+/m1/s1
InChIKeyFTQUIPPXVTVAKQ-WPXLMEDKSA-N
XLogP0.21
TPSA159.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 118421584) is [(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1CC(Nc2ccnc(NCC3CCCCC3)n2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is FTQUIPPXVTVAKQ-WPXLMEDKSA-N. The full InChI is InChI=1S/C17H29N5O5S/c18-28(25,26)27-10-12-8-13(16(24)15(12)23)21-14-6-7-19-17(22-14)20-9-11-4-2-1-3-5-11/h6-7,11-13,15-16,23-24H,1-5,8-10H2,(H2,18,25,26)(H2,19,20,21,22)/t12-,13?,15-,16+/m1/s1.
What are the key properties of [(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 415.52 g/mol, XLogP of 0.21, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118421584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).