N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide

C17H27N5O3S — CID 137336905

IUPACN-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@]1(C)CCOC2(CCN(c3cc(N)ncn3)CC2)[C@H]1O
InChIInChI=1S/C17H27N5O3S/c1-16(21-14(23)10-26-2)5-8-25-17(15(16)24)3-6-22(7-4-17)13-9-12(18)19-11-20-13/h9,11,15,24H,3-8,10H2,1-2H3,(H,21,23)(H2,18,19,20)/t15-,16+/m0/s1
InChIKeyFDJRFUMMGWHLQX-JKSUJKDBSA-N
MW381.50 g/mol
LogP0.42
Rot. Bonds4

About N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide

N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide (PubChem CID 137336905) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
PubChem CID137336905
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC NameN-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@]1(C)CCOC2(CCN(c3cc(N)ncn3)CC2)[C@H]1O
InChIInChI=1S/C17H27N5O3S/c1-16(21-14(23)10-26-2)5-8-25-17(15(16)24)3-6-22(7-4-17)13-9-12(18)19-11-20-13/h9,11,15,24H,3-8,10H2,1-2H3,(H,21,23)(H2,18,19,20)/t15-,16+/m0/s1
InChIKeyFDJRFUMMGWHLQX-JKSUJKDBSA-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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Related Compounds

N-[(4S,5R)-5-hydroxy-4-methyl-9-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-morpholin-4-ylacetamide
CID 169413140
N-[(4R,5S)-9-(2-amino-6-oxo-1H-pyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methoxyacetamide
CID 138382220
1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide
CID 135117583
N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 169414275
2-acetamido-N-[(4R,5S)-9-(6-cyano-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137334514
N-[(4S,5R)-5-hydroxy-4-methyl-9-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenylacetamide
CID 166616434
N-[(4R,5S)-5-hydroxy-4-methyl-9-(5-methyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 166615698
2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137340141
2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 169412491
1-(6-aminopyrimidin-4-yl)piperidine-4-carboxamide
CID 78929761
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 170507875
N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
CID 137336615

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide (CID 137336905) is N-[(4R,5S)-9-(6-aminopyrimidin-4-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-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(4R,5S)-9-(6-aminopyrimidin-4-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(c3cc(N)ncn3)CC2)[C@H]1O.
What is the InChIKey of N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The InChIKey is FDJRFUMMGWHLQX-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-16(21-14(23)10-26-2)5-8-25-17(15(16)24)3-6-22(7-4-17)13-9-12(18)19-11-20-13/h9,11,15,24H,3-8,10H2,1-2H3,(H,21,23)(H2,18,19,20)/t15-,16+/m0/s1.
What are the key properties of N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
N-[(4R,5S)-9-(6-aminopyrimidin-4-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-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 137336905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).