2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid

C17H30N7O9PS — CID 70116173

About 2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid

2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 70116173) has the molecular formula C17H30N7O9PS and a molecular weight of 539.51 g/mol. Its IUPAC name is 2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
• PubChem CID: 70116173
• Molecular Formula: C17H30N7O9PS
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O.NCCOP(=O)(O)O
• InChI: InChI=1S/C15H22N6O5S.C2H8NO4P/c1-27-3-2-7(15(24)25)17-4-8-10(22)11(23)14(26-8)21-6-20-9-12(16)18-5-19-13(9)21;3-1-2-7-8(4,5)6/h5-8,10-11,14,17,22-23H,2-4H2,1H3,(H,24,25)(H2,16,18,19);1-3H2,(H2,4,5,6)/t7-,8+,10+,11+,14+;/m0./s1
• InChIKey: DSAOFBJARXTDSL-HXTWIPGBSA-N
• XLogP: -2.12
• TPSA: 261.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid (CID 70116173) is 2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O.NCCOP(=O)(O)O.

What is the InChIKey of 2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?

The InChIKey is DSAOFBJARXTDSL-HXTWIPGBSA-N. The full InChI is InChI=1S/C15H22N6O5S.C2H8NO4P/c1-27-3-2-7(15(24)25)17-4-8-10(22)11(23)14(26-8)21-6-20-9-12(16)18-5-19-13(9)21;3-1-2-7-8(4,5)6/h5-8,10-11,14,17,22-23H,2-4H2,1H3,(H,24,25)(H2,16,18,19);1-3H2,(H2,4,5,6)/t7-,8+,10+,11+,14+;/m0./s1.

What are the key properties of 2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?

2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 539.51 g/mol, XLogP of -2.12, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70116173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).