N-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide

C17H27N5O3S — CID 137337619

IUPACN-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@]1(C)CCOC2(CCN(c3nccc(N)n3)CC2)[C@H]1O
InChIInChI=1S/C17H27N5O3S/c1-16(21-13(23)11-26-2)6-10-25-17(14(16)24)4-8-22(9-5-17)15-19-7-3-12(18)20-15/h3,7,14,24H,4-6,8-11H2,1-2H3,(H,21,23)(H2,18,19,20)/t14-,16+/m0/s1
InChIKeyXOADKNLRNGECCK-GOEBONIOSA-N
MW381.50 g/mol
LogP0.42
Rot. Bonds4

About N-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide

N-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide (PubChem CID 137337619) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
PubChem CID137337619
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC NameN-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@]1(C)CCOC2(CCN(c3nccc(N)n3)CC2)[C@H]1O
InChIInChI=1S/C17H27N5O3S/c1-16(21-13(23)11-26-2)6-10-25-17(14(16)24)4-8-22(9-5-17)15-19-7-3-12(18)20-15/h3,7,14,24H,4-6,8-11H2,1-2H3,(H,21,23)(H2,18,19,20)/t14-,16+/m0/s1
InChIKeyXOADKNLRNGECCK-GOEBONIOSA-N
XLogP0.42
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide (CID 137337619) is N-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide is CSCC(=O)N[C@]1(C)CCOC2(CCN(c3nccc(N)n3)CC2)[C@H]1O.
What is the InChIKey of N-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The InChIKey is XOADKNLRNGECCK-GOEBONIOSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-16(21-13(23)11-26-2)6-10-25-17(14(16)24)4-8-22(9-5-17)15-19-7-3-12(18)20-15/h3,7,14,24H,4-6,8-11H2,1-2H3,(H,21,23)(H2,18,19,20)/t14-,16+/m0/s1.
What are the key properties of N-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
N-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide has a molecular weight of 381.50 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-9-(4-aminopyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 137337619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).