8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one

C24H28N6O6S — CID 136984053

About 8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one

8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 136984053) has the molecular formula C24H28N6O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is 8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 136984053
• Molecular Formula: C24H28N6O6S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.18
• IUPAC Name: 8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
• SMILES: O=C1NC2(CCN(c3nc(N[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)c(-c4nc5ccccc5s4)c(=O)[nH]3)CC2)CO1
• InChI: InChI=1S/C24H28N6O6S/c31-10-12-9-14(18(33)17(12)32)25-19-16(21-26-13-3-1-2-4-15(13)37-21)20(34)28-22(27-19)30-7-5-24(6-8-30)11-36-23(35)29-24/h1-4,12,14,17-18,31-33H,5-11H2,(H,29,35)(H2,25,27,28,34)/t12-,14-,17-,18+/m1/s1
• InChIKey: DNRSDCCFPUSXAE-FOZNTRSISA-N
• XLogP: 0.64
• TPSA: 172.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one (CID 136984053) is 8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one is O=C1NC2(CCN(c3nc(N[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)c(-c4nc5ccccc5s4)c(=O)[nH]3)CC2)CO1.

What is the InChIKey of 8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?

The InChIKey is DNRSDCCFPUSXAE-FOZNTRSISA-N. The full InChI is InChI=1S/C24H28N6O6S/c31-10-12-9-14(18(33)17(12)32)25-19-16(21-26-13-3-1-2-4-15(13)37-21)20(34)28-22(27-19)30-7-5-24(6-8-30)11-36-23(35)29-24/h1-4,12,14,17-18,31-33H,5-11H2,(H,29,35)(H2,25,27,28,34)/t12-,14-,17-,18+/m1/s1.

What are the key properties of 8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?

8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 528.59 g/mol, XLogP of 0.64, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 136984053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).