[[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C18H26N8O17P3S-3 — CID 140579998

About [[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 140579998) has the molecular formula C18H26N8O17P3S-3 and a molecular weight of 751.43 g/mol. Its IUPAC name is [[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• PubChem CID: 140579998
• Molecular Formula: C18H26N8O17P3S-3
• Molecular Weight: 751.43 g/mol
• Exact Mass: 751.04
• IUPAC Name: [[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• SMILES: Nc1nc(=S)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]3OC(=O)NCCNC(=O)C(N)CCC(=O)O)c2[nH]1
• InChI: InChI=1S/C18H29N8O17P3S/c19-7(1-2-9(27)28)14(30)21-3-4-22-18(31)41-12-11(29)8(5-39-45(35,36)43-46(37,38)42-44(32,33)34)40-16(12)26-6-23-10-13(26)24-17(20)25-15(10)47/h6-8,11-12,16,29H,1-5,19H2,(H,21,30)(H,22,31)(H,27,28)(H,35,36)(H,37,38)(H2,32,33,34)(H3,20,24,25,47)/p-3/t7?,8-,11?,12+,16-/m1/s1
• InChIKey: CONOKFWOPBAZCG-LRSYRBOKSA-K
• XLogP: -3.82
• TPSA: 401.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.43
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	8
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 [[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The IUPAC name of [[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 140579998) is [[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

What is the SMILES notation for [[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The canonical SMILES for [[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is Nc1nc(=S)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)[C@@H]3OC(=O)NCCNC(=O)C(N)CCC(=O)O)c2[nH]1.

What is the InChIKey of [[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The InChIKey is CONOKFWOPBAZCG-LRSYRBOKSA-K. The full InChI is InChI=1S/C18H29N8O17P3S/c19-7(1-2-9(27)28)14(30)21-3-4-22-18(31)41-12-11(29)8(5-39-45(35,36)43-46(37,38)42-44(32,33)34)40-16(12)26-6-23-10-13(26)24-17(20)25-15(10)47/h6-8,11-12,16,29H,1-5,19H2,(H,21,30)(H,22,31)(H,27,28)(H,35,36)(H,37,38)(H2,32,33,34)(H3,20,24,25,47)/p-3/t7?,8-,11?,12+,16-/m1/s1.

What are the key properties of [[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

[[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 751.43 g/mol, XLogP of -3.82, 16 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,4S,5R)-4-[2-[(2-amino-4-carboxybutanoyl)amino]ethylcarbamoyloxy]-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 140579998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).