[(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate

C28H46N8O12 — CID 165107360

About [(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate

[(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate (PubChem CID 165107360) has the molecular formula C28H46N8O12 and a molecular weight of 686.72 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate
• PubChem CID: 165107360
• Molecular Formula: C28H46N8O12
• Molecular Weight: 686.72 g/mol
• Exact Mass: 686.32
• IUPAC Name: [(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate
• SMILES: C.C=C1N=C(N)C=NN1[C@@H]1O[C@H](COC(=O)C(C)C)C(O)[C@@H]1O.CCCCCOC(=O)Nc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C14H22N4O7.C13H20N4O5.CH4/c1-2-3-4-5-24-14(23)17-9-6-15-18(13(22)16-9)12-11(21)10(20)8(7-19)25-12;1-6(2)13(20)21-5-8-10(18)11(19)12(22-8)17-7(3)16-9(14)4-15-17;/h6,8,10-12,19-21H,2-5,7H2,1H3,(H,16,17,22,23);4,6,8,10-12,18-19H,3,5H2,1-2H3,(H2,14,16);1H4/t8-,10-,11-,12-;8-,10?,11+,12-;/m11./s1
• InChIKey: ZJDYZZXTVNVJMR-ICRGUNECSA-N
• XLogP: -1.61
• TPSA: 286.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.72
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate?

The IUPAC name of [(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate (CID 165107360) is [(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate.

What is the SMILES notation for [(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate?

The canonical SMILES for [(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate is C.C=C1N=C(N)C=NN1[C@@H]1O[C@H](COC(=O)C(C)C)C(O)[C@@H]1O.CCCCCOC(=O)Nc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of [(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate?

The InChIKey is ZJDYZZXTVNVJMR-ICRGUNECSA-N. The full InChI is InChI=1S/C14H22N4O7.C13H20N4O5.CH4/c1-2-3-4-5-24-14(23)17-9-6-15-18(13(22)16-9)12-11(21)10(20)8(7-19)25-12;1-6(2)13(20)21-5-8-10(18)11(19)12(22-8)17-7(3)16-9(14)4-15-17;/h6,8,10-12,19-21H,2-5,7H2,1H3,(H,16,17,22,23);4,6,8,10-12,18-19H,3,5H2,1-2H3,(H2,14,16);1H4/t8-,10-,11-,12-;8-,10?,11+,12-;/m11./s1.

What are the key properties of [(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate?

[(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate has a molecular weight of 686.72 g/mol, XLogP of -1.61, 11 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;methane;pentyl N-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl]carbamate is sourced from PubChem (CID 165107360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).