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

C22H31N5O6S — CID 59671206

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCC[C@@H]3OCc3ccccc3)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H31N5O6S/c23-34(30,31)33-12-15-9-17(22(29)21(15)28)27-20-10-19(24-13-25-20)26-16-7-4-8-18(16)32-11-14-5-2-1-3-6-14/h1-3,5-6,10,13,15-18,21-22,28-29H,4,7-9,11-12H2,(H2,23,30,31)(H2,24,25,26,27)/t15-,16+,17-,18+,21-,22+/m1/s1
InChIKeyIXADUWXIFADGDC-UXTOGGPVSA-N
MW493.59 g/mol
LogP0.77
Rot. Bonds10

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

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 59671206) has the molecular formula C22H31N5O6S and a molecular weight of 493.59 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID59671206
Molecular FormulaC22H31N5O6S
Molecular Weight493.59 g/mol
Exact Mass493.20
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCC[C@@H]3OCc3ccccc3)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H31N5O6S/c23-34(30,31)33-12-15-9-17(22(29)21(15)28)27-20-10-19(24-13-25-20)26-16-7-4-8-18(16)32-11-14-5-2-1-3-6-14/h1-3,5-6,10,13,15-18,21-22,28-29H,4,7-9,11-12H2,(H2,23,30,31)(H2,24,25,26,27)/t15-,16+,17-,18+,21-,22+/m1/s1
InChIKeyIXADUWXIFADGDC-UXTOGGPVSA-N
XLogP0.77
TPSA168.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 59671206) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCC[C@@H]3OCc3ccccc3)ncn2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is IXADUWXIFADGDC-UXTOGGPVSA-N. The full InChI is InChI=1S/C22H31N5O6S/c23-34(30,31)33-12-15-9-17(22(29)21(15)28)27-20-10-19(24-13-25-20)26-16-7-4-8-18(16)32-11-14-5-2-1-3-6-14/h1-3,5-6,10,13,15-18,21-22,28-29H,4,7-9,11-12H2,(H2,23,30,31)(H2,24,25,26,27)/t15-,16+,17-,18+,21-,22+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 493.59 g/mol, XLogP of 0.77, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).