1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione

C18H21N3O7 — CID 59207897

IUPAC1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione
SMILESCC1(C)OC2[C@@H](CO)O[C@@H](n3cc(C(O)c4cccnc4)c(=O)[nH]c3=O)[C@H]2O1
InChIInChI=1S/C18H21N3O7/c1-18(2)27-13-11(8-22)26-16(14(13)28-18)21-7-10(15(24)20-17(21)25)12(23)9-4-3-5-19-6-9/h3-7,11-14,16,22-23H,8H2,1-2H3,(H,20,24,25)/t11-,12?,13?,14+,16-/m1/s1
InChIKeyYLJBPJBARLWRKO-KMUFZGBWSA-N
MW391.38 g/mol
LogP-0.58
Rot. Bonds4

About 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione

1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione (PubChem CID 59207897) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione
PubChem CID59207897
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione
SMILESCC1(C)OC2[C@@H](CO)O[C@@H](n3cc(C(O)c4cccnc4)c(=O)[nH]c3=O)[C@H]2O1
InChIInChI=1S/C18H21N3O7/c1-18(2)27-13-11(8-22)26-16(14(13)28-18)21-7-10(15(24)20-17(21)25)12(23)9-4-3-5-19-6-9/h3-7,11-14,16,22-23H,8H2,1-2H3,(H,20,24,25)/t11-,12?,13?,14+,16-/m1/s1
InChIKeyYLJBPJBARLWRKO-KMUFZGBWSA-N
XLogP-0.58
TPSA135.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(4-chlorophenyl)-hydroxymethyl]pyrimidine-2,4-dione
CID 102163994
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 101232431
1-[(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrimidine-2,4-dione
CID 54348719
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrimidine-2,4-dione
CID 14034345
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione
CID 10916740
1-[(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-5-fluoropyrimidine-2,4-dione
CID 102312110
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[3-(methylamino)prop-1-ynyl]pyrimidine-2,4-dione
CID 22982498
1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
CID 14562069
1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 118444761
1-[(3aS,4S,6S,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one
CID 125463356
2-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazine-3,5-dione
CID 3093507

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione (CID 59207897) is 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione is CC1(C)OC2[C@@H](CO)O[C@@H](n3cc(C(O)c4cccnc4)c(=O)[nH]c3=O)[C@H]2O1.
What is the InChIKey of 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is YLJBPJBARLWRKO-KMUFZGBWSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-18(2)27-13-11(8-22)26-16(14(13)28-18)21-7-10(15(24)20-17(21)25)12(23)9-4-3-5-19-6-9/h3-7,11-14,16,22-23H,8H2,1-2H3,(H,20,24,25)/t11-,12?,13?,14+,16-/m1/s1.
What are the key properties of 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione?
1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 391.38 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 59207897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).