[[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium

C19H31N5O3S — CID 176537575

IUPAC[[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium
SMILESC[C@@H]1OCC2(CCN(C3=NC(N)=CC(=C=O)N3C)CC2)[C@@H]1N[S+]([O-])C(C)(C)C
InChIInChI=1S/C19H31N5O3S/c1-13-16(22-28(26)18(2,3)4)19(12-27-13)6-8-24(9-7-19)17-21-15(20)10-14(11-25)23(17)5/h10,13,16,22H,6-9,12,20H2,1-5H3/t13-,16+,28?/m0/s1
InChIKeyJFMVDWMCXWIAGJ-YCPIQFNJSA-N
MW409.56 g/mol
LogP0.72
Rot. Bonds2

About [[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium

[[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 176537575) has the molecular formula C19H31N5O3S and a molecular weight of 409.56 g/mol. Its IUPAC name is [[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium
PubChem CID176537575
Molecular FormulaC19H31N5O3S
Molecular Weight409.56 g/mol
Exact Mass409.21
IUPAC Name[[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium
SMILESC[C@@H]1OCC2(CCN(C3=NC(N)=CC(=C=O)N3C)CC2)[C@@H]1N[S+]([O-])C(C)(C)C
InChIInChI=1S/C19H31N5O3S/c1-13-16(22-28(26)18(2,3)4)19(12-27-13)6-8-24(9-7-19)17-21-15(20)10-14(11-25)23(17)5/h10,13,16,22H,6-9,12,20H2,1-5H3/t13-,16+,28?/m0/s1
InChIKeyJFMVDWMCXWIAGJ-YCPIQFNJSA-N
XLogP0.72
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium (CID 176537575) is [[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium is C[C@@H]1OCC2(CCN(C3=NC(N)=CC(=C=O)N3C)CC2)[C@@H]1N[S+]([O-])C(C)(C)C.
What is the InChIKey of [[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is JFMVDWMCXWIAGJ-YCPIQFNJSA-N. The full InChI is InChI=1S/C19H31N5O3S/c1-13-16(22-28(26)18(2,3)4)19(12-27-13)6-8-24(9-7-19)17-21-15(20)10-14(11-25)23(17)5/h10,13,16,22H,6-9,12,20H2,1-5H3/t13-,16+,28?/m0/s1.
What are the key properties of [[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium?
[[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 409.56 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S,4S)-8-[4-amino-1-methyl-6-(oxomethylidene)pyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 176537575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).