[(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium

C18H28N7O6S+ — CID 56666160

About [(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium

[(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium (PubChem CID 56666160) has the molecular formula C18H28N7O6S+ and a molecular weight of 470.53 g/mol. Its IUPAC name is [(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium.

Molecular Properties

• Compound Name: [(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
• PubChem CID: 56666160
• Molecular Formula: C18H28N7O6S+
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.18
• IUPAC Name: [(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
• SMILES: C[S+](CC[C@H](NC(=O)CCN)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H27N7O6S/c1-32(5-3-9(18(29)30)24-11(26)2-4-19)6-10-13(27)14(28)17(31-10)25-8-23-12-15(20)21-7-22-16(12)25/h7-10,13-14,17,27-28H,2-6,19H2,1H3,(H3-,20,21,22,24,26,29,30)/p+1/t9-,10+,13+,14+,17+,32?/m0/s1
• InChIKey: RJZNUPICQWHSDJ-CSPFVMHMSA-O
• XLogP: -2.42
• TPSA: 211.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium?

The IUPAC name of [(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium (CID 56666160) is [(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium.

What is the SMILES notation for [(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium?

The canonical SMILES for [(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium is C[S+](CC[C@H](NC(=O)CCN)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium?

The InChIKey is RJZNUPICQWHSDJ-CSPFVMHMSA-O. The full InChI is InChI=1S/C18H27N7O6S/c1-32(5-3-9(18(29)30)24-11(26)2-4-19)6-10-13(27)14(28)17(31-10)25-8-23-12-15(20)21-7-22-16(12)25/h7-10,13-14,17,27-28H,2-6,19H2,1H3,(H3-,20,21,22,24,26,29,30)/p+1/t9-,10+,13+,14+,17+,32?/m0/s1.

What are the key properties of [(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium?

[(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium has a molecular weight of 470.53 g/mol, XLogP of -2.42, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium is sourced from PubChem (CID 56666160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).