(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid

C26H43N9O9S — CID 157124673

IUPAC(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid
SMILESCCN(CC[C@H](N)C(=O)O)C(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H43N9O9S/c1-3-34(12-9-15(27)25(40)41)23(39)20-18(37)19(38)24(44-20)35-14-31-17-21(28)32-26(33-22(17)35)30-11-10-29-16(36)8-6-4-5-7-13-45(2,42)43/h14-15,18-20,24,37-38H,3-13,27H2,1-2H3,(H,29,36)(H,40,41)(H3,28,30,32,33)/t15-,18-,19+,20-,24+/m0/s1
InChIKeyPAHQQFYBPODTQL-ZZPIQPOASA-N
MW657.75 g/mol
LogP-1.80
Rot. Bonds18

About (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid (PubChem CID 157124673) has the molecular formula C26H43N9O9S and a molecular weight of 657.75 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid
PubChem CID157124673
Molecular FormulaC26H43N9O9S
Molecular Weight657.75 g/mol
Exact Mass657.29
IUPAC Name(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid
SMILESCCN(CC[C@H](N)C(=O)O)C(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H43N9O9S/c1-3-34(12-9-15(27)25(40)41)23(39)20-18(37)19(38)24(44-20)35-14-31-17-21(28)32-26(33-22(17)35)30-11-10-29-16(36)8-6-4-5-7-13-45(2,42)43/h14-15,18-20,24,37-38H,3-13,27H2,1-2H3,(H,29,36)(H,40,41)(H3,28,30,32,33)/t15-,18-,19+,20-,24+/m0/s1
InChIKeyPAHQQFYBPODTQL-ZZPIQPOASA-N
XLogP-1.80
TPSA278.21 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.75
LogP ≤ 5-1.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 157295323
(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
(2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 71042796
(2S)-4-[(4aS,7R,7aS)-6-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-7-hydroxy-2-methyl-4-oxo-4a,6,7,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-2-aminobutanoic acid
CID 71042158
(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]hexanoic acid
CID 71008860
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid
CID 89212254
N-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[methyl(propyl)amino]methyl]oxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[(dimethylamino)methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;N-[2-[[6-amino-9-[(2R,3R,4S,5R)-5-[[ethyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]-7-methylsulfonylheptanamide;methanesulfonate;tris(16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene)
CID 159687049
3-[4-[2-[[6-amino-9-[(3S,4R)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
CID 134203485
(3R,4S,5R)-2-[6-amino-2-(5-aminopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876466
(2R,3R,4S,5R)-2-[6-amino-2-(5-aminopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10690318
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 14184914
(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10617043

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid (CID 157124673) is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid is CCN(CC[C@H](N)C(=O)O)C(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCCS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid?
The InChIKey is PAHQQFYBPODTQL-ZZPIQPOASA-N. The full InChI is InChI=1S/C26H43N9O9S/c1-3-34(12-9-15(27)25(40)41)23(39)20-18(37)19(38)24(44-20)35-14-31-17-21(28)32-26(33-22(17)35)30-11-10-29-16(36)8-6-4-5-7-13-45(2,42)43/h14-15,18-20,24,37-38H,3-13,27H2,1-2H3,(H,29,36)(H,40,41)(H3,28,30,32,33)/t15-,18-,19+,20-,24+/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid?
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid has a molecular weight of 657.75 g/mol, XLogP of -1.80, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid is sourced from PubChem (CID 157124673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).