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

C21H28N4O6S — CID 59671220

IUPAC[(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESCO[C@@H]1CCc2ccccc2[C@@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C21H28N4O6S/c1-29-18-7-6-13-4-2-3-5-16(13)21(18)25-19-10-20(24-12-23-19)31-15-8-14(17(26)9-15)11-30-32(22,27)28/h2-5,10,12,14-15,17-18,21,26H,6-9,11H2,1H3,(H2,22,27,28)(H,23,24,25)/t14-,15+,17-,18+,21-/m0/s1
InChIKeyQPHSWYSKBXDWBT-PWDZPPDVSA-N
MW464.54 g/mol
LogP1.33
Rot. Bonds8

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

[(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (PubChem CID 59671220) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
PubChem CID59671220
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESCO[C@@H]1CCc2ccccc2[C@@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIInChI=1S/C21H28N4O6S/c1-29-18-7-6-13-4-2-3-5-16(13)21(18)25-19-10-20(24-12-23-19)31-15-8-14(17(26)9-15)11-30-32(22,27)28/h2-5,10,12,14-15,17-18,21,26H,6-9,11H2,1H3,(H2,22,27,28)(H,23,24,25)/t14-,15+,17-,18+,21-/m0/s1
InChIKeyQPHSWYSKBXDWBT-PWDZPPDVSA-N
XLogP1.33
TPSA145.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-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,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (CID 59671220) is [(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is CO[C@@H]1CCc2ccccc2[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,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The InChIKey is QPHSWYSKBXDWBT-PWDZPPDVSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-29-18-7-6-13-4-2-3-5-16(13)21(18)25-19-10-20(24-12-23-19)31-15-8-14(17(26)9-15)11-30-32(22,27)28/h2-5,10,12,14-15,17-18,21,26H,6-9,11H2,1H3,(H2,22,27,28)(H,23,24,25)/t14-,15+,17-,18+,21-/m0/s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-2-hydroxy-4-[6-[[(1S,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate has a molecular weight of 464.54 g/mol, XLogP of 1.33, 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-[[(1S,2R)-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).