[5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane

C49H79N9O32P2-2 — CID 157322069

About [5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane

[5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane (PubChem CID 157322069) has the molecular formula C49H79N9O32P2-2 and a molecular weight of 1368.15 g/mol. Its IUPAC name is [5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane.

Molecular Properties

• Compound Name: [5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane
• PubChem CID: 157322069
• Molecular Formula: C49H79N9O32P2-2
• Molecular Weight: 1368.15 g/mol
• Exact Mass: 1367.43
• IUPAC Name: [5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane
• SMILES: C.CCC(C)C(=O)NC1C(O)CC(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)O)OC1C(O)C(O)CO.CCC(C)C(=O)NCC(O)C(O)C1OC(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)O)CC(O)C1NC(C)=O
• InChI: InChI=1S/C25H40N5O16P.C23H37N4O16P.CH4/c1-4-10(2)21(37)27-8-13(33)17(34)20-16(28-11(3)31)12(32)7-25(45-20,23(38)39)46-47(41,42)43-9-14-18(35)19(36)22(44-14)30-6-5-15(26)29-24(30)40;1-3-9(2)19(34)26-14-10(29)6-23(21(35)36,42-18(14)15(31)11(30)7-28)43-44(38,39)40-8-12-16(32)17(33)20(41-12)27-5-4-13(24)25-22(27)37;/h5-6,10,12-14,16-20,22,32-36H,4,7-9H2,1-3H3,(H,27,37)(H,28,31)(H,38,39)(H,41,42)(H2,26,29,40);4-5,9-12,14-18,20,28-33H,3,6-8H2,1-2H3,(H,26,34)(H,35,36)(H,38,39)(H2,24,25,37);1H4/p-2/t10?,12?,13?,14-,16?,17?,18-,19-,20?,22-,25?;9?,10?,11?,12-,14?,15?,16-,17-,18?,20-,23?;/m11./s1
• InChIKey: BEHADIFLGBFFBC-NFXHPLTDSA-L
• XLogP: -8.98
• TPSA: 660.35 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.15
LogP ≤ 5	-8.98
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane?

The IUPAC name of [5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane (CID 157322069) is [5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane.

What is the SMILES notation for [5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane?

The canonical SMILES for [5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane is C.CCC(C)C(=O)NC1C(O)CC(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)O)OC1C(O)C(O)CO.CCC(C)C(=O)NCC(O)C(O)C1OC(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)O)CC(O)C1NC(C)=O.

What is the InChIKey of [5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane?

The InChIKey is BEHADIFLGBFFBC-NFXHPLTDSA-L. The full InChI is InChI=1S/C25H40N5O16P.C23H37N4O16P.CH4/c1-4-10(2)21(37)27-8-13(33)17(34)20-16(28-11(3)31)12(32)7-25(45-20,23(38)39)46-47(41,42)43-9-14-18(35)19(36)22(44-14)30-6-5-15(26)29-24(30)40;1-3-9(2)19(34)26-14-10(29)6-23(21(35)36,42-18(14)15(31)11(30)7-28)43-44(38,39)40-8-12-16(32)17(33)20(41-12)27-5-4-13(24)25-22(27)37;/h5-6,10,12-14,16-20,22,32-36H,4,7-9H2,1-3H3,(H,27,37)(H,28,31)(H,38,39)(H,41,42)(H2,26,29,40);4-5,9-12,14-18,20,28-33H,3,6-8H2,1-2H3,(H,26,34)(H,35,36)(H,38,39)(H2,24,25,37);1H4/p-2/t10?,12?,13?,14-,16?,17?,18-,19-,20?,22-,25?;9?,10?,11?,12-,14?,15?,16-,17-,18?,20-,23?;/m11./s1.

What are the key properties of [5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane?

[5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane has a molecular weight of 1368.15 g/mol, XLogP of -8.98, 27 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-2-carboxy-6-[1,2-dihydroxy-3-(2-methylbutanoylamino)propyl]-4-hydroxyoxan-2-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(2-methylbutanoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate;methane is sourced from PubChem (CID 157322069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).