5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid

C20H34N5O15P — CID 155444229

About 5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid

5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid (PubChem CID 155444229) has the molecular formula C20H34N5O15P and a molecular weight of 615.49 g/mol. Its IUPAC name is 5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 155444229
• Molecular Formula: C20H34N5O15P
• Molecular Weight: 615.49 g/mol
• Exact Mass: 615.18
• IUPAC Name: 5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid
• SMILES: COC(COP(=O)(O)OC1(C(=O)O)CC(O)C(NC(=O)CN)C(CC(O)CO)O1)C(O)C(O)n1ccc(N)nc1=O
• InChI: InChI=1S/C20H34N5O15P/c1-37-12(16(30)17(31)25-3-2-13(22)23-19(25)34)8-38-41(35,36)40-20(18(32)33)5-10(28)15(24-14(29)6-21)11(39-20)4-9(27)7-26/h2-3,9-12,15-17,26-28,30-31H,4-8,21H2,1H3,(H,24,29)(H,32,33)(H,35,36)(H2,22,23,34)
• InChIKey: XHQSVWAPGWKOFQ-UHFFFAOYSA-N
• XLogP: -5.06
• TPSA: 328.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.49
LogP ≤ 5	-5.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid (CID 155444229) is 5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid is COC(COP(=O)(O)OC1(C(=O)O)CC(O)C(NC(=O)CN)C(CC(O)CO)O1)C(O)C(O)n1ccc(N)nc1=O.

What is the InChIKey of 5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is XHQSVWAPGWKOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N5O15P/c1-37-12(16(30)17(31)25-3-2-13(22)23-19(25)34)8-38-41(35,36)40-20(18(32)33)5-10(28)15(24-14(29)6-21)11(39-20)4-9(27)7-26/h2-3,9-12,15-17,26-28,30-31H,4-8,21H2,1H3,(H,24,29)(H,32,33)(H,35,36)(H2,22,23,34).

What are the key properties of 5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid?

5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 615.49 g/mol, XLogP of -5.06, 15 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-aminoacetyl)amino]-2-[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]oxy-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 155444229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).