3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid

C20H21N7O7S — CID 143395927

IUPAC3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCC#CC#CCNc1nc(=S)c2ncn(C3(O)COC(CO)=C3O)c2[nH]1
InChIInChI=1S/C20H21N7O7S/c21-11(7-13(29)30)17(32)22-5-3-1-2-4-6-23-19-25-16-14(18(35)26-19)24-10-27(16)20(33)9-34-12(8-28)15(20)31/h10-11,28,31,33H,5-9,21H2,(H,22,32)(H,29,30)(H2,23,25,26,35)
InChIKeyZUYOZKZYBLQUIY-UHFFFAOYSA-N
MW503.50 g/mol
LogP-1.74
Rot. Bonds8

About 3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid

3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid (PubChem CID 143395927) has the molecular formula C20H21N7O7S and a molecular weight of 503.50 g/mol. Its IUPAC name is 3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid
PubChem CID143395927
Molecular FormulaC20H21N7O7S
Molecular Weight503.50 g/mol
Exact Mass503.12
IUPAC Name3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCC#CC#CCNc1nc(=S)c2ncn(C3(O)COC(CO)=C3O)c2[nH]1
InChIInChI=1S/C20H21N7O7S/c21-11(7-13(29)30)17(32)22-5-3-1-2-4-6-23-19-25-16-14(18(35)26-19)24-10-27(16)20(33)9-34-12(8-28)15(20)31/h10-11,28,31,33H,5-9,21H2,(H,22,32)(H,29,30)(H2,23,25,26,35)
InChIKeyZUYOZKZYBLQUIY-UHFFFAOYSA-N
XLogP-1.74
TPSA220.87 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 5-1.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid (CID 143395927) is 3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NCC#CC#CCNc1nc(=S)c2ncn(C3(O)COC(CO)=C3O)c2[nH]1.
What is the InChIKey of 3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid?
The InChIKey is ZUYOZKZYBLQUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O7S/c21-11(7-13(29)30)17(32)22-5-3-1-2-4-6-23-19-25-16-14(18(35)26-19)24-10-27(16)20(33)9-34-12(8-28)15(20)31/h10-11,28,31,33H,5-9,21H2,(H,22,32)(H,29,30)(H2,23,25,26,35).
What are the key properties of 3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid?
3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid has a molecular weight of 503.50 g/mol, XLogP of -1.74, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)-2H-furan-3-yl]-6-sulfanylidene-3H-purin-2-yl]amino]hexa-2,4-diynylamino]-4-oxobutanoic acid is sourced from PubChem (CID 143395927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).