6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one

C26H37N7O4S — CID 146510480

About 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one

6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one (PubChem CID 146510480) has the molecular formula C26H37N7O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one
• PubChem CID: 146510480
• Molecular Formula: C26H37N7O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.26
• IUPAC Name: 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one
• SMILES: COCC1C[C@H]2COc3c(Sc4c(N)nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)n(C)c4=O)ccnc3N2C1
• InChI: InChI=1S/C26H37N7O4S/c1-15-21(27)26(14-37-15)5-8-32(9-6-26)25-30-22(28)20(24(34)31(25)2)38-18-4-7-29-23-19(18)36-13-17-10-16(12-35-3)11-33(17)23/h4,7,15-17,21H,5-6,8-14,27-28H2,1-3H3/t15-,16?,17-,21+/m0/s1
• InChIKey: AGSSTRFLZADUEQ-XHPYRIGBSA-N
• XLogP: 1.48
• TPSA: 133.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one?

The IUPAC name of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one (CID 146510480) is 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one.

What is the SMILES notation for 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one?

The canonical SMILES for 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one is COCC1C[C@H]2COc3c(Sc4c(N)nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)n(C)c4=O)ccnc3N2C1.

What is the InChIKey of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one?

The InChIKey is AGSSTRFLZADUEQ-XHPYRIGBSA-N. The full InChI is InChI=1S/C26H37N7O4S/c1-15-21(27)26(14-37-15)5-8-32(9-6-26)25-30-22(28)20(24(34)31(25)2)38-18-4-7-29-23-19(18)36-13-17-10-16(12-35-3)11-33(17)23/h4,7,15-17,21H,5-6,8-14,27-28H2,1-3H3/t15-,16?,17-,21+/m0/s1.

What are the key properties of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one?

6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one has a molecular weight of 543.69 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[[(6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 146510480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).