6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one

C18H29N3O12 — CID 155094761

About 6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one

6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one (PubChem CID 155094761) has the molecular formula C18H29N3O12 and a molecular weight of 479.44 g/mol. Its IUPAC name is 6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one
• PubChem CID: 155094761
• Molecular Formula: C18H29N3O12
• Molecular Weight: 479.44 g/mol
• Exact Mass: 479.18
• IUPAC Name: 6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one
• SMILES: COC1C(COC2OC(CO)C(O)C(O)C2O)OC(OCc2cnc(=O)[nH]c2N)C(O)C1O
• InChI: InChI=1S/C18H29N3O12/c1-29-14-8(5-31-16-12(26)10(24)9(23)7(3-22)32-16)33-17(13(27)11(14)25)30-4-6-2-20-18(28)21-15(6)19/h2,7-14,16-17,22-27H,3-5H2,1H3,(H3,19,20,21,28)
• InChIKey: ZYDHQTDBDGJOSG-UHFFFAOYSA-N
• XLogP: -4.85
• TPSA: 239.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	479.44
LogP ≤ 5	-4.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one?

The IUPAC name of 6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one (CID 155094761) is 6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one.

What is the SMILES notation for 6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one?

The canonical SMILES for 6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one is COC1C(COC2OC(CO)C(O)C(O)C2O)OC(OCc2cnc(=O)[nH]c2N)C(O)C1O.

What is the InChIKey of 6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one?

The InChIKey is ZYDHQTDBDGJOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O12/c1-29-14-8(5-31-16-12(26)10(24)9(23)7(3-22)32-16)33-17(13(27)11(14)25)30-4-6-2-20-18(28)21-15(6)19/h2,7-14,16-17,22-27H,3-5H2,1H3,(H3,19,20,21,28).

What are the key properties of 6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one?

6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one has a molecular weight of 479.44 g/mol, XLogP of -4.85, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[[3,4-dihydroxy-5-methoxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 155094761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).