1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one

C10H13N3O5 — CID 87917568

IUPAC1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one
SMILESCc1cn([C@@H]2C[C@@H]3OOOC[C@@H]3O2)c(=O)nc1N
InChIInChI=1S/C10H13N3O5/c1-5-3-13(10(14)12-9(5)11)8-2-6-7(16-8)4-15-18-17-6/h3,6-8H,2,4H2,1H3,(H2,11,12,14)/t6-,7-,8-/m0/s1
InChIKeySWFLUEQYCXGOIM-FXQIFTODSA-N
MW255.23 g/mol
LogP-0.32
Rot. Bonds1

About 1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one

1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one (PubChem CID 87917568) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one
PubChem CID87917568
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one
SMILESCc1cn([C@@H]2C[C@@H]3OOOC[C@@H]3O2)c(=O)nc1N
InChIInChI=1S/C10H13N3O5/c1-5-3-13(10(14)12-9(5)11)8-2-6-7(16-8)4-15-18-17-6/h3,6-8H,2,4H2,1H3,(H2,11,12,14)/t6-,7-,8-/m0/s1
InChIKeySWFLUEQYCXGOIM-FXQIFTODSA-N
XLogP-0.32
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one
CID 161321832
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 57212120
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
4-amino-1-[(2R,5R)-5-ethyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 164835462
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-[(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-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 26433555
4-amino-1-[(2R,4S,5R)-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 174114270
1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one
CID 131709877

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one?
The IUPAC name of 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) is 1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one is Cc1cn([C@@H]2C[C@@H]3OOOC[C@@H]3O2)c(=O)nc1N.
What is the InChIKey of 1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one?
The InChIKey is SWFLUEQYCXGOIM-FXQIFTODSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-5-3-13(10(14)12-9(5)11)8-2-6-7(16-8)4-15-18-17-6/h3,6-8H,2,4H2,1H3,(H2,11,12,14)/t6-,7-,8-/m0/s1.
What are the key properties of 1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one?
1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one has a molecular weight of 255.23 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,6S,7aS)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d]trioxin-6-yl]-4-amino-5-methylpyrimidin-2-one is sourced from PubChem (CID 87917568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).