N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide

C14H19N5O6 — CID 159855006

IUPACN-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide
SMILESCC(=O)NC1=N[C@H]2C(O)[C@](CO)(CN1)O[C@H]2n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N5O6/c1-6-3-19(13(24)18-10(6)23)11-8-9(22)14(5-20,25-11)4-15-12(17-8)16-7(2)21/h3,8-9,11,20,22H,4-5H2,1-2H3,(H,18,23,24)(H2,15,16,17,21)/t8-,9?,11+,14+/m0/s1
InChIKeyVWJFRYMISHCTIV-RFZOPZCYSA-N
MW353.34 g/mol
LogP-3.07
Rot. Bonds2

About N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide

N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide (PubChem CID 159855006) has the molecular formula C14H19N5O6 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide
PubChem CID159855006
Molecular FormulaC14H19N5O6
Molecular Weight353.34 g/mol
Exact Mass353.13
IUPAC NameN-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide
SMILESCC(=O)NC1=N[C@H]2C(O)[C@](CO)(CN1)O[C@H]2n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N5O6/c1-6-3-19(13(24)18-10(6)23)11-8-9(22)14(5-20,25-11)4-15-12(17-8)16-7(2)21/h3,8-9,11,20,22H,4-5H2,1-2H3,(H,18,23,24)(H2,15,16,17,21)/t8-,9?,11+,14+/m0/s1
InChIKeyVWJFRYMISHCTIV-RFZOPZCYSA-N
XLogP-3.07
TPSA158.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 5-3.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide with MolForge

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Related Compounds

1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 174149039
1-[(1R,5R,7R,8S)-8-hydroxy-5-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 91339498
1-[8-hydroxy-5-(hydroxymethyl)-3-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 175709494
2-[(1S,3R,4S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 174071290
(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 121487533
1-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90673981
(2R,3S,4R,5R)-4-amino-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 71530009
1-[(3R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 154505722
1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 123272292
1-[(2R,4S,5R)-5-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333771
1-[(1S,3R)-7-butoxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495451

Frequently Asked Questions

What is the IUPAC name of N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide?
The IUPAC name of N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide (CID 159855006) is N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide.
What is the SMILES notation for N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide?
The canonical SMILES for N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide is CC(=O)NC1=N[C@H]2C(O)[C@](CO)(CN1)O[C@H]2n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide?
The InChIKey is VWJFRYMISHCTIV-RFZOPZCYSA-N. The full InChI is InChI=1S/C14H19N5O6/c1-6-3-19(13(24)18-10(6)23)11-8-9(22)14(5-20,25-11)4-15-12(17-8)16-7(2)21/h3,8-9,11,20,22H,4-5H2,1-2H3,(H,18,23,24)(H2,15,16,17,21)/t8-,9?,11+,14+/m0/s1.
What are the key properties of N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide?
N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide has a molecular weight of 353.34 g/mol, XLogP of -3.07, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,6R,8R)-9-hydroxy-6-(hydroxymethyl)-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-7-oxa-2,4-diazabicyclo[4.2.1]non-2-en-3-yl]acetamide is sourced from PubChem (CID 159855006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).