(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

C25H40N10O9S — CID 71042158

IUPAC(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
SMILESCC1O[C@@H]2[C@H](OC(n3cnc4c(N)nc(NCCNC(=O)CCCCCNS(C)(=O)=O)nc43)[C@@H]2O)C(=O)N1CC[C@H](N)C(=O)O
InChIInChI=1S/C25H40N10O9S/c1-13-34(11-7-14(26)24(39)40)22(38)19-18(43-13)17(37)23(44-19)35-12-30-16-20(27)32-25(33-21(16)35)29-10-9-28-15(36)6-4-3-5-8-31-45(2,41)42/h12-14,17-19,23,31,37H,3-11,26H2,1-2H3,(H,28,36)(H,39,40)(H3,27,29,32,33)/t13?,14-,17+,18-,19-,23?/m0/s1
InChIKeyCQZZMIJDHPBKHO-IUAINZBKSA-N
MW656.72 g/mol
LogP-2.32
Rot. Bonds16

About (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

(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 (PubChem CID 71042158) has the molecular formula C25H40N10O9S and a molecular weight of 656.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71042158
Molecular FormulaC25H40N10O9S
Molecular Weight656.72 g/mol
Exact Mass656.27
IUPAC Name(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
SMILESCC1O[C@@H]2[C@H](OC(n3cnc4c(N)nc(NCCNC(=O)CCCCCNS(C)(=O)=O)nc43)[C@@H]2O)C(=O)N1CC[C@H](N)C(=O)O
InChIInChI=1S/C25H40N10O9S/c1-13-34(11-7-14(26)24(39)40)22(38)19-18(43-13)17(37)23(44-19)35-12-30-16-20(27)32-25(33-21(16)35)29-10-9-28-15(36)6-4-3-5-8-31-45(2,41)42/h12-14,17-19,23,31,37H,3-11,26H2,1-2H3,(H,28,36)(H,39,40)(H3,27,29,32,33)/t13?,14-,17+,18-,19-,23?/m0/s1
InChIKeyCQZZMIJDHPBKHO-IUAINZBKSA-N
XLogP-2.32
TPSA279.24 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.72
LogP ≤ 5-2.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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
(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 157295323
(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
(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
(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
(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10617043
(3R,4S,5R)-2-[6-amino-2-(3-hydroxypropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876513
5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide
CID 77392716
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1O[C@@H]2[C@H](OC(n3cnc4c(N)nc(NCCNC(=O)CCCCCNS(C)(=O)=O)nc43)[C@@H]2O)C(=O)N1CC[C@H](N)C(=O)O.
What is the InChIKey of (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?
The InChIKey is CQZZMIJDHPBKHO-IUAINZBKSA-N. The full InChI is InChI=1S/C25H40N10O9S/c1-13-34(11-7-14(26)24(39)40)22(38)19-18(43-13)17(37)23(44-19)35-12-30-16-20(27)32-25(33-21(16)35)29-10-9-28-15(36)6-4-3-5-8-31-45(2,41)42/h12-14,17-19,23,31,37H,3-11,26H2,1-2H3,(H,28,36)(H,39,40)(H3,27,29,32,33)/t13?,14-,17+,18-,19-,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 656.72 g/mol, XLogP of -2.32, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71042158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).