N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane

C19H34N8O16P3S-3 — CID 160690872

About N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane

N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane (PubChem CID 160690872) has the molecular formula C19H34N8O16P3S-3 and a molecular weight of 755.51 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane.

Molecular Properties

• Compound Name: N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane
• PubChem CID: 160690872
• Molecular Formula: C19H34N8O16P3S-3
• Molecular Weight: 755.51 g/mol
• Exact Mass: 755.10
• IUPAC Name: N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane
• SMILES: C.CC(=O)NCCNC(=O)C(N)C(C)O.Nc1nc(=S)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@H](O)C3O)c2[nH]1
• InChI: InChI=1S/C10H16N5O13P3S.C8H17N3O3.CH4/c11-10-13-7-4(8(32)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-30(21,22)28-31(23,24)27-29(18,19)20;1-5(12)7(9)8(14)11-4-3-10-6(2)13;/h2-3,5-6,9,16-17H,1H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,32);5,7,12H,3-4,9H2,1-2H3,(H,10,13)(H,11,14);1H4/p-3/t3-,5+,6?,9-;;/m1../s1
• InChIKey: RPJSRUKZDMJWLT-RTZOLOSNSA-K
• XLogP: -4.28
• TPSA: 394.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.51
LogP ≤ 5	-4.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane?

The IUPAC name of N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane (CID 160690872) is N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane.

What is the SMILES notation for N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane?

The canonical SMILES for N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane is C.CC(=O)NCCNC(=O)C(N)C(C)O.Nc1nc(=S)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@H](O)C3O)c2[nH]1.

What is the InChIKey of N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane?

The InChIKey is RPJSRUKZDMJWLT-RTZOLOSNSA-K. The full InChI is InChI=1S/C10H16N5O13P3S.C8H17N3O3.CH4/c11-10-13-7-4(8(32)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-30(21,22)28-31(23,24)27-29(18,19)20;1-5(12)7(9)8(14)11-4-3-10-6(2)13;/h2-3,5-6,9,16-17H,1H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,32);5,7,12H,3-4,9H2,1-2H3,(H,10,13)(H,11,14);1H4/p-3/t3-,5+,6?,9-;;/m1../s1.

What are the key properties of N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane?

N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane has a molecular weight of 755.51 g/mol, XLogP of -4.28, 13 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane is sourced from PubChem (CID 160690872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).