1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one

C21H21N3O5Sn — CID 125124493

IUPAC1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@H]3O[Sn](c4ccccc4)(c4ccccc4)O[C@@H]32)c(=O)n1
InChIInChI=1S/C9H11N3O5.2C6H5.Sn/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;2*1-2-4-6-5-3-1;/h1-2,4,6-8,13H,3H2,(H2,10,11,16);2*1-5H;/q-2;;;+2/t4-,6-,7+,8-;;;/m1.../s1
InChIKeyBZWSVBLGVDPVFX-DGKYPTGMSA-N
MW514.13 g/mol
LogP-0.24
Rot. Bonds4

About 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one

1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one (PubChem CID 125124493) has the molecular formula C21H21N3O5Sn and a molecular weight of 514.13 g/mol. Its IUPAC name is 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one.

Molecular Properties

Compound Name1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one
PubChem CID125124493
Molecular FormulaC21H21N3O5Sn
Molecular Weight514.13 g/mol
Exact Mass515.05
IUPAC Name1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@H]3O[Sn](c4ccccc4)(c4ccccc4)O[C@@H]32)c(=O)n1
InChIInChI=1S/C9H11N3O5.2C6H5.Sn/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;2*1-2-4-6-5-3-1;/h1-2,4,6-8,13H,3H2,(H2,10,11,16);2*1-5H;/q-2;;;+2/t4-,6-,7+,8-;;;/m1.../s1
InChIKeyBZWSVBLGVDPVFX-DGKYPTGMSA-N
XLogP-0.24
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.13
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]pyrimidin-2-one
CID 16682876
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-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
CID 12795778
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one?
The IUPAC name of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one (CID 125124493) is 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one.
What is the SMILES notation for 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one?
The canonical SMILES for 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](CO)[C@H]3O[Sn](c4ccccc4)(c4ccccc4)O[C@@H]32)c(=O)n1.
What is the InChIKey of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one?
The InChIKey is BZWSVBLGVDPVFX-DGKYPTGMSA-N. The full InChI is InChI=1S/C9H11N3O5.2C6H5.Sn/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;2*1-2-4-6-5-3-1;/h1-2,4,6-8,13H,3H2,(H2,10,11,16);2*1-5H;/q-2;;;+2/t4-,6-,7+,8-;;;/m1.../s1.
What are the key properties of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one?
1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one has a molecular weight of 514.13 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-diphenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 125124493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).