2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide

C18H25N7O6S — CID 149494353

IUPAC2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide
SMILESCC(O)C(N)C(=O)NCC#CCNc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2[nH]1
InChIInChI=1S/C18H25N7O6S/c1-8(27)10(19)15(30)20-4-2-3-5-21-18-23-14-11(16(32)24-18)22-7-25(14)17-13(29)12(28)9(6-26)31-17/h7-10,12-13,17,26-29H,4-6,19H2,1H3,(H,20,30)(H2,21,23,24,32)/t8?,9-,10?,12+,13+,17-/m1/s1
InChIKeyZFSJXZWHKMOONS-GJDVDOTPSA-N
MW467.51 g/mol
LogP-2.66
Rot. Bonds7

About 2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide

2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide (PubChem CID 149494353) has the molecular formula C18H25N7O6S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide.

Molecular Properties

Compound Name2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide
PubChem CID149494353
Molecular FormulaC18H25N7O6S
Molecular Weight467.51 g/mol
Exact Mass467.16
IUPAC Name2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide
SMILESCC(O)C(N)C(=O)NCC#CCNc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2[nH]1
InChIInChI=1S/C18H25N7O6S/c1-8(27)10(19)15(30)20-4-2-3-5-21-18-23-14-11(16(32)24-18)22-7-25(14)17-13(29)12(28)9(6-26)31-17/h7-10,12-13,17,26-29H,4-6,19H2,1H3,(H,20,30)(H2,21,23,24,32)/t8?,9-,10?,12+,13+,17-/m1/s1
InChIKeyZFSJXZWHKMOONS-GJDVDOTPSA-N
XLogP-2.66
TPSA203.80 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500467.51
LogP ≤ 5-2.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide with MolForge

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Related Compounds

2-(4-aminobut-2-ynylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 163764587
3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid
CID 67477622
[(2R,3R)-5-[2-(4-aminobut-2-ynylamino)-6-sulfanylidene-3H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hypoiodite
CID 71220312
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 7458589
2-[(E)-4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-enyl]guanidine
CID 67477636
N-(2-acetamidoethyl)-2-amino-3-hydroxybutanamide;[[[(2R,3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane
CID 160690872
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 100939346
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate
CID 174547946
2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione
CID 87824975
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-3H-purin-6-one
CID 10266795
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 95162594

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide?
The IUPAC name of 2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide (CID 149494353) is 2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide.
What is the SMILES notation for 2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide?
The canonical SMILES for 2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide is CC(O)C(N)C(=O)NCC#CCNc1nc(=S)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2[nH]1.
What is the InChIKey of 2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide?
The InChIKey is ZFSJXZWHKMOONS-GJDVDOTPSA-N. The full InChI is InChI=1S/C18H25N7O6S/c1-8(27)10(19)15(30)20-4-2-3-5-21-18-23-14-11(16(32)24-18)22-7-25(14)17-13(29)12(28)9(6-26)31-17/h7-10,12-13,17,26-29H,4-6,19H2,1H3,(H,20,30)(H2,21,23,24,32)/t8?,9-,10?,12+,13+,17-/m1/s1.
What are the key properties of 2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide?
2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide has a molecular weight of 467.51 g/mol, XLogP of -2.66, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide is sourced from PubChem (CID 149494353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).