sodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate

C20H28N5NaO3S — CID 164832694

IUPACsodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate
SMILESC[C@@H]1OCC2(CCN(c3ncc([S-])c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C20H29N5O3S.Na/c1-13-15(23-18(26)28-19(2,3)4)20(12-27-13)5-8-24(9-6-20)17-22-11-14(29)16-21-7-10-25(16)17;/h7,10-11,13,15,29H,5-6,8-9,12H2,1-4H3,(H,23,26);/q;+1/p-1/t13-,15+;/m0./s1
InChIKeyQRJIXUSTLIUFQE-NQQJLSKUSA-M
MW441.53 g/mol
LogP-0.46
Rot. Bonds2

About sodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate

sodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate (PubChem CID 164832694) has the molecular formula C20H28N5NaO3S and a molecular weight of 441.53 g/mol. Its IUPAC name is sodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate.

Molecular Properties

Compound Namesodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate
PubChem CID164832694
Molecular FormulaC20H28N5NaO3S
Molecular Weight441.53 g/mol
Exact Mass441.18
IUPAC Namesodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate
SMILESC[C@@H]1OCC2(CCN(c3ncc([S-])c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C20H29N5O3S.Na/c1-13-15(23-18(26)28-19(2,3)4)20(12-27-13)5-8-24(9-6-20)17-22-11-14(29)16-21-7-10-25(16)17;/h7,10-11,13,15,29H,5-6,8-9,12H2,1-4H3,(H,23,26);/q;+1/p-1/t13-,15+;/m0./s1
InChIKeyQRJIXUSTLIUFQE-NQQJLSKUSA-M
XLogP-0.46
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate?
The IUPAC name of sodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate (CID 164832694) is sodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate.
What is the SMILES notation for sodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate?
The canonical SMILES for sodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate is C[C@@H]1OCC2(CCN(c3ncc([S-])c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.[Na+].
What is the InChIKey of sodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate?
The InChIKey is QRJIXUSTLIUFQE-NQQJLSKUSA-M. The full InChI is InChI=1S/C20H29N5O3S.Na/c1-13-15(23-18(26)28-19(2,3)4)20(12-27-13)5-8-24(9-6-20)17-22-11-14(29)16-21-7-10-25(16)17;/h7,10-11,13,15,29H,5-6,8-9,12H2,1-4H3,(H,23,26);/q;+1/p-1/t13-,15+;/m0./s1.
What are the key properties of sodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate?
sodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate has a molecular weight of 441.53 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidine-8-thiolate is sourced from PubChem (CID 164832694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).