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

C20H26N4O6S — CID 59671337

IUPAC[(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESCO[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H26N4O6S/c1-28-17-7-12-4-2-3-5-15(12)20(17)24-18-9-19(23-11-22-18)30-14-6-13(16(25)8-14)10-29-31(21,26)27/h2-5,9,11,13-14,16-17,20,25H,6-8,10H2,1H3,(H2,21,26,27)(H,22,23,24)/t13-,14+,16-,17-,20+/m0/s1
InChIKeyCAJHHJWXDDEWHN-BXNDMCELSA-N
MW450.52 g/mol
LogP0.94
Rot. Bonds8

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

[(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (PubChem CID 59671337) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]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]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
PubChem CID59671337
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESCO[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H26N4O6S/c1-28-17-7-12-4-2-3-5-15(12)20(17)24-18-9-19(23-11-22-18)30-14-6-13(16(25)8-14)10-29-31(21,26)27/h2-5,9,11,13-14,16-17,20,25H,6-8,10H2,1H3,(H2,21,26,27)(H,22,23,24)/t13-,14+,16-,17-,20+/m0/s1
InChIKeyCAJHHJWXDDEWHN-BXNDMCELSA-N
XLogP0.94
TPSA145.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (CID 59671337) is [(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]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]amino]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]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is CO[C@H]1Cc2ccccc2[C@H]1Nc1cc(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]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The InChIKey is CAJHHJWXDDEWHN-BXNDMCELSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-28-17-7-12-4-2-3-5-15(12)20(17)24-18-9-19(23-11-22-18)30-14-6-13(16(25)8-14)10-29-31(21,26)27/h2-5,9,11,13-14,16-17,20,25H,6-8,10H2,1H3,(H2,21,26,27)(H,22,23,24)/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]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-2-hydroxy-4-[6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate has a molecular weight of 450.52 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 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]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).