(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid

C24H42N10O8S — CID 71043112

About (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid (PubChem CID 71043112) has the molecular formula C24H42N10O8S and a molecular weight of 630.73 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
• PubChem CID: 71043112
• Molecular Formula: C24H42N10O8S
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.29
• IUPAC Name: (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
• SMILES: CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCNS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H42N10O8S/c1-33(11-7-14(25)23(38)39)12-15-18(36)19(37)22(42-15)34-13-29-17-20(26)31-24(32-21(17)34)28-10-9-27-16(35)6-4-3-5-8-30-43(2,40)41/h13-15,18-19,22,30,36-37H,3-12,25H2,1-2H3,(H,27,35)(H,38,39)(H3,26,28,31,32)/t14-,15+,18+,19+,22+/m0/s1
• InChIKey: ITSZQOKTKMLVES-KSHOWADASA-N
• XLogP: -2.60
• TPSA: 273.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid (CID 71043112) is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid is CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCNS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid?

The InChIKey is ITSZQOKTKMLVES-KSHOWADASA-N. The full InChI is InChI=1S/C24H42N10O8S/c1-33(11-7-14(25)23(38)39)12-15-18(36)19(37)22(42-15)34-13-29-17-20(26)31-24(32-21(17)34)28-10-9-27-16(35)6-4-3-5-8-30-43(2,40)41/h13-15,18-19,22,30,36-37H,3-12,25H2,1-2H3,(H,27,35)(H,38,39)(H3,26,28,31,32)/t14-,15+,18+,19+,22+/m0/s1.

What are the key properties of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid?

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid has a molecular weight of 630.73 g/mol, XLogP of -2.60, 18 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid is sourced from PubChem (CID 71043112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).