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

C17H27N5O5 — CID 138382220

IUPACN-[(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
SMILESCOCC(=O)N[C@]1(C)CCOC2(CCN(c3cc(=O)[nH]c(N)n3)CC2)[C@H]1O
InChIInChI=1S/C17H27N5O5/c1-16(21-13(24)10-26-2)5-8-27-17(14(16)25)3-6-22(7-4-17)11-9-12(23)20-15(18)19-11/h9,14,25H,3-8,10H2,1-2H3,(H,21,24)(H3,18,19,20,23)/t14-,16+/m0/s1
InChIKeyTZRSBVNINBGHEQ-GOEBONIOSA-N
MW381.43 g/mol
LogP-1.01
Rot. Bonds4

About 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

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 (PubChem CID 138382220) has the molecular formula C17H27N5O5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID138382220
Molecular FormulaC17H27N5O5
Molecular Weight381.43 g/mol
Exact Mass381.20
IUPAC NameN-[(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
SMILESCOCC(=O)N[C@]1(C)CCOC2(CCN(c3cc(=O)[nH]c(N)n3)CC2)[C@H]1O
InChIInChI=1S/C17H27N5O5/c1-16(21-13(24)10-26-2)5-8-27-17(14(16)25)3-6-22(7-4-17)11-9-12(23)20-15(18)19-11/h9,14,25H,3-8,10H2,1-2H3,(H,21,24)(H3,18,19,20,23)/t14-,16+/m0/s1
InChIKeyTZRSBVNINBGHEQ-GOEBONIOSA-N
XLogP-1.01
TPSA142.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[(4R,5S)-5-hydroxy-4-[(2-methoxyacetyl)amino]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-N-prop-2-enylacetamide
CID 137342676
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-[(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
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-[(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-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 169414275
2-amino-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136776183
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-amino-4-(4-aminopiperidin-1-yl)-1H-pyrimidin-6-one
CID 135933881
N-[(4S,5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 169411248
2-[4-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 137122893

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N[C@]1(C)CCOC2(CCN(c3cc(=O)[nH]c(N)n3)CC2)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is TZRSBVNINBGHEQ-GOEBONIOSA-N. The full InChI is InChI=1S/C17H27N5O5/c1-16(21-13(24)10-26-2)5-8-27-17(14(16)25)3-6-22(7-4-17)11-9-12(23)20-15(18)19-11/h9,14,25H,3-8,10H2,1-2H3,(H,21,24)(H3,18,19,20,23)/t14-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 381.43 g/mol, XLogP of -1.01, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138382220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).