[(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate

C20H25N3O7S — CID 59671203

IUPAC[(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESCO[C@H]1Cc2ccccc2[C@H]1Oc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H25N3O7S/c1-27-17-7-12-4-2-3-5-15(12)20(17)30-19-9-18(22-11-23-19)29-14-6-13(16(24)8-14)10-28-31(21,25)26/h2-5,9,11,13-14,16-17,20,24H,6-8,10H2,1H3,(H2,21,25,26)/t13-,14+,16-,17-,20+/m0/s1
InChIKeyKXEDUHGELOKWOR-BXNDMCELSA-N
MW451.50 g/mol
LogP0.91
Rot. Bonds8

About [(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate

[(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (PubChem CID 59671203) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
PubChem CID59671203
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESCO[C@H]1Cc2ccccc2[C@H]1Oc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H25N3O7S/c1-27-17-7-12-4-2-3-5-15(12)20(17)30-19-9-18(22-11-23-19)29-14-6-13(16(24)8-14)10-28-31(21,25)26/h2-5,9,11,13-14,16-17,20,24H,6-8,10H2,1H3,(H2,21,25,26)/t13-,14+,16-,17-,20+/m0/s1
InChIKeyKXEDUHGELOKWOR-BXNDMCELSA-N
XLogP0.91
TPSA143.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (CID 59671203) is [(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is CO[C@H]1Cc2ccccc2[C@H]1Oc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1.
What is the InChIKey of [(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The InChIKey is KXEDUHGELOKWOR-BXNDMCELSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-27-17-7-12-4-2-3-5-15(12)20(17)30-19-9-18(22-11-23-19)29-14-6-13(16(24)8-14)10-28-31(21,25)26/h2-5,9,11,13-14,16-17,20,24H,6-8,10H2,1H3,(H2,21,25,26)/t13-,14+,16-,17-,20+/m0/s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate has a molecular weight of 451.50 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).