[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C21H27ClN4O7S2 — CID 118628832

About [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118628832) has the molecular formula C21H27ClN4O7S2 and a molecular weight of 547.06 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 118628832
• Molecular Formula: C21H27ClN4O7S2
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.10
• IUPAC Name: [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@@H](O)C3CCOCC3)c(Cl)s2)C[C@@H]1O
• InChI: InChI=1S/C21H27ClN4O7S2/c22-20-14(18(28)11-1-3-32-4-2-11)7-17(34-20)19(29)15-8-24-10-25-21(15)26-13-5-12(16(27)6-13)9-33-35(23,30)31/h7-8,10-13,16,18,27-28H,1-6,9H2,(H2,23,30,31)(H,24,25,26)/t12-,13-,16+,18+/m1/s1
• InChIKey: PSPRCNGTUDKGCP-GQGSAGHOSA-N
• XLogP: 1.65
• TPSA: 173.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118628832) is [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@@H](O)C3CCOCC3)c(Cl)s2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is PSPRCNGTUDKGCP-GQGSAGHOSA-N. The full InChI is InChI=1S/C21H27ClN4O7S2/c22-20-14(18(28)11-1-3-32-4-2-11)7-17(34-20)19(29)15-8-24-10-25-21(15)26-13-5-12(16(27)6-13)9-33-35(23,30)31/h7-8,10-13,16,18,27-28H,1-6,9H2,(H2,23,30,31)(H,24,25,26)/t12-,13-,16+,18+/m1/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 547.06 g/mol, XLogP of 1.65, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118628832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).