4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one

C9H11N3O4 — CID 12795778

IUPAC4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@H]3O[C@H]32)c(=O)n1
InChIInChI=1S/C9H11N3O4/c10-5-1-2-12(9(14)11-5)8-7-6(16-7)4(3-13)15-8/h1-2,4,6-8,13H,3H2,(H2,10,11,14)/t4-,6-,7-,8-/m1/s1
InChIKeyWIPSIZKSUXRXHP-XVFCMESISA-N
MW225.20 g/mol
LogP-1.52
Rot. Bonds2

About 4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one

4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one (PubChem CID 12795778) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
PubChem CID12795778
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@H]3O[C@H]32)c(=O)n1
InChIInChI=1S/C9H11N3O4/c10-5-1-2-12(9(14)11-5)8-7-6(16-7)4(3-13)15-8/h1-2,4,6-8,13H,3H2,(H2,10,11,14)/t4-,6-,7-,8-/m1/s1
InChIKeyWIPSIZKSUXRXHP-XVFCMESISA-N
XLogP-1.52
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]pyrimidin-2-one
CID 16682870
1-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one
CID 124629631
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
bis(1-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-4-aminopyrimidin-2-one);barium(2+)
CID 122164783
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]-4-aminopyrimidin-2-one
CID 126723323
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10848727
4-amino-1-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59795629
4-amino-1-[(1S,2R,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
CID 10878776

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one (CID 12795778) is 4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](CO)[C@H]3O[C@H]32)c(=O)n1.
What is the InChIKey of 4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one?
The InChIKey is WIPSIZKSUXRXHP-XVFCMESISA-N. The full InChI is InChI=1S/C9H11N3O4/c10-5-1-2-12(9(14)11-5)8-7-6(16-7)4(3-13)15-8/h1-2,4,6-8,13H,3H2,(H2,10,11,14)/t4-,6-,7-,8-/m1/s1.
What are the key properties of 4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one?
4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one has a molecular weight of 225.20 g/mol, XLogP of -1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 12795778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).