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

C20H27N5O6S — CID 24829703

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCO[C@H]1Cc2ccccc2[C@H]1Nc1cc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)ncn1
InChIInChI=1S/C20H27N5O6S/c1-30-15-7-11-4-2-3-5-13(11)18(15)25-17-8-16(22-10-23-17)24-14-6-12(19(26)20(14)27)9-31-32(21,28)29/h2-5,8,10,12,14-15,18-20,26-27H,6-7,9H2,1H3,(H2,21,28,29)(H2,22,23,24,25)/t12-,14-,15+,18-,19-,20+/m1/s1
InChIKeyOKBOQNMOFRTGGK-HVUBVPMHSA-N
MW465.53 g/mol
LogP-0.06
Rot. Bonds8

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

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 24829703) has the molecular formula C20H27N5O6S and a molecular weight of 465.53 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID24829703
Molecular FormulaC20H27N5O6S
Molecular Weight465.53 g/mol
Exact Mass465.17
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCO[C@H]1Cc2ccccc2[C@H]1Nc1cc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)ncn1
InChIInChI=1S/C20H27N5O6S/c1-30-15-7-11-4-2-3-5-13(11)18(15)25-17-8-16(22-10-23-17)24-14-6-12(19(26)20(14)27)9-31-32(21,28)29/h2-5,8,10,12,14-15,18-20,26-27H,6-7,9H2,1H3,(H2,21,28,29)(H2,22,23,24,25)/t12-,14-,15+,18-,19-,20+/m1/s1
InChIKeyOKBOQNMOFRTGGK-HVUBVPMHSA-N
XLogP-0.06
TPSA168.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 59671423
[(1S,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 168288995
(1R,2S,3R,5R)-3-[(2-amino-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118729809
[(1R,2R,3S,4R)-4-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 59671191
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 59671206
[(1R,2R,3S,4R)-4-[[2-(benzylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 59671310
[(1S,2S,4S)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 59671323
{(1S,2S,4R)-2-hydroxy-4-[(6-{[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-amino}pyrimidin-4-yl)oxy]cyclopentyl}methyl sulfamate
CID 59671337
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 59671347
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 24178429
[(1R,2R,3S,4R)-4-[[6-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 24829702
[(1R,2R,3S,4R)-4-[[6-[[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 24829704

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 24829703) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is CO[C@H]1Cc2ccccc2[C@H]1Nc1cc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)ncn1.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is OKBOQNMOFRTGGK-HVUBVPMHSA-N. The full InChI is InChI=1S/C20H27N5O6S/c1-30-15-7-11-4-2-3-5-13(11)18(15)25-17-8-16(22-10-23-17)24-14-6-12(19(26)20(14)27)9-31-32(21,28)29/h2-5,8,10,12,14-15,18-20,26-27H,6-7,9H2,1H3,(H2,21,28,29)(H2,22,23,24,25)/t12-,14-,15+,18-,19-,20+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 465.53 g/mol, XLogP of -0.06, 8 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-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 24829703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).