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

C14H19N3O5 — CID 126723323

IUPAC1-[(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
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@H]3OC4(CCCC4)O[C@H]32)c(=O)n1
InChIInChI=1S/C14H19N3O5/c15-9-3-6-17(13(19)16-9)12-11-10(8(7-18)20-12)21-14(22-11)4-1-2-5-14/h3,6,8,10-12,18H,1-2,4-5,7H2,(H2,15,16,19)/t8-,10-,11-,12-/m1/s1
InChIKeyXFTUUOFDVAJTPB-HJQYOEGKSA-N
MW309.32 g/mol
LogP-0.23
Rot. Bonds2

About 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

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 (PubChem CID 126723323) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID126723323
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name1-[(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
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@H]3OC4(CCCC4)O[C@H]32)c(=O)n1
InChIInChI=1S/C14H19N3O5/c15-9-3-6-17(13(19)16-9)12-11-10(8(7-18)20-12)21-14(22-11)4-1-2-5-14/h3,6,8,10-12,18H,1-2,4-5,7H2,(H2,15,16,19)/t8-,10-,11-,12-/m1/s1
InChIKeyXFTUUOFDVAJTPB-HJQYOEGKSA-N
XLogP-0.23
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
CID 12795778
2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile
CID 102339337
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-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,4R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
CID 126723773
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
4-amino-1-[(3R,4S,5R)-4-hydroperoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 168918898
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-[(1S,2R,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
CID 10878776
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OC4(CCCC4)O[C@H]32)c(=O)n1.
What is the InChIKey of 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?
The InChIKey is XFTUUOFDVAJTPB-HJQYOEGKSA-N. The full InChI is InChI=1S/C14H19N3O5/c15-9-3-6-17(13(19)16-9)12-11-10(8(7-18)20-12)21-14(22-11)4-1-2-5-14/h3,6,8,10-12,18H,1-2,4-5,7H2,(H2,15,16,19)/t8-,10-,11-,12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 309.32 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126723323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).