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

C20H26N4O5S — CID 59671350

IUPAC[(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESC[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H26N4O5S/c1-12-6-13-4-2-3-5-16(13)20(12)24-18-9-19(23-11-22-18)29-15-7-14(17(25)8-15)10-28-30(21,26)27/h2-5,9,11-12,14-15,17,20,25H,6-8,10H2,1H3,(H2,21,26,27)(H,22,23,24)/t12-,14-,15+,17-,20-/m0/s1
InChIKeyMSTMBDJXLTUPIJ-QEGZRPRASA-N
MW434.52 g/mol
LogP1.56
Rot. Bonds7

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

[(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (PubChem CID 59671350) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2S)-2-methyl-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-[[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
PubChem CID59671350
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESC[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H26N4O5S/c1-12-6-13-4-2-3-5-16(13)20(12)24-18-9-19(23-11-22-18)29-15-7-14(17(25)8-15)10-28-30(21,26)27/h2-5,9,11-12,14-15,17,20,25H,6-8,10H2,1H3,(H2,21,26,27)(H,22,23,24)/t12-,14-,15+,17-,20-/m0/s1
InChIKeyMSTMBDJXLTUPIJ-QEGZRPRASA-N
XLogP1.56
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2S)-2-methyl-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-[[(1S,2S)-2-methyl-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-[[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (CID 59671350) is [(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2S)-2-methyl-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-[[(1S,2S)-2-methyl-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-[[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is C[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-[[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The InChIKey is MSTMBDJXLTUPIJ-QEGZRPRASA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-12-6-13-4-2-3-5-16(13)20(12)24-18-9-19(23-11-22-18)29-15-7-14(17(25)8-15)10-28-30(21,26)27/h2-5,9,11-12,14-15,17,20,25H,6-8,10H2,1H3,(H2,21,26,27)(H,22,23,24)/t12-,14-,15+,17-,20-/m0/s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate has a molecular weight of 434.52 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).