4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one

C13H16N6O3 — CID 57413917

IUPAC4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one
SMILESCc1cn([C@H]2C[C@@H]3OCc4cnnn4C[C@H]3O2)c(=O)nc1N
InChIInChI=1S/C13H16N6O3/c1-7-4-18(13(20)16-12(7)14)11-2-9-10(22-11)5-19-8(6-21-9)3-15-17-19/h3-4,9-11H,2,5-6H2,1H3,(H2,14,16,20)/t9-,10+,11+/m0/s1
InChIKeyWLRGTZXHZPDARA-HBNTYKKESA-N
MW304.31 g/mol
LogP-0.39
Rot. Bonds1

About 4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one

4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one (PubChem CID 57413917) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one
PubChem CID57413917
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one
SMILESCc1cn([C@H]2C[C@@H]3OCc4cnnn4C[C@H]3O2)c(=O)nc1N
InChIInChI=1S/C13H16N6O3/c1-7-4-18(13(20)16-12(7)14)11-2-9-10(22-11)5-19-8(6-21-9)3-15-17-19/h3-4,9-11H,2,5-6H2,1H3,(H2,14,16,20)/t9-,10+,11+/m0/s1
InChIKeyWLRGTZXHZPDARA-HBNTYKKESA-N
XLogP-0.39
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one with MolForge

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Related Compounds

1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one
CID 87917568
4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one
CID 161321832
4-amino-5-methyl-1-(3-oxo-1,3-oxathiolan-5-yl)pyrimidin-2-one
CID 59795749
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-1-[(2S,4R)-4-hydroxy-5-methylideneoxolan-2-yl]-5-methylpyrimidin-2-one
CID 124674649
4-amino-1-[(6S)-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidin-2-one
CID 171505178
4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 57212120
4-amino-1-[(2R,5R)-5-ethyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 164835462
4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 174114270
[(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate
CID 24796585
4-amino-1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 26433555

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one (CID 57413917) is 4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one is Cc1cn([C@H]2C[C@@H]3OCc4cnnn4C[C@H]3O2)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one?
The InChIKey is WLRGTZXHZPDARA-HBNTYKKESA-N. The full InChI is InChI=1S/C13H16N6O3/c1-7-4-18(13(20)16-12(7)14)11-2-9-10(22-11)5-19-8(6-21-9)3-15-17-19/h3-4,9-11H,2,5-6H2,1H3,(H2,14,16,20)/t9-,10+,11+/m0/s1.
What are the key properties of 4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one?
4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one has a molecular weight of 304.31 g/mol, XLogP of -0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3R,5R,7S)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-5-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 57413917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).