[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium

C18H25N6O5S+ — CID 87367010

IUPAC[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium
SMILESCC#CC[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H24N6O5S/c1-2-3-5-30(6-4-10(19)18(27)28)7-11-13(25)14(26)17(29-11)24-9-23-12-15(20)21-8-22-16(12)24/h8-11,13-14,17,25-26H,4-7,19H2,1H3,(H2-,20,21,22,27,28)/p+1/t10-,11+,13+,14+,17+,30?/m0/s1
InChIKeyFYSSPXIGESSXOC-NSCQNMIOSA-O
MW437.50 g/mol
LogP-1.53
Rot. Bonds8

About [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium

[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium (PubChem CID 87367010) has the molecular formula C18H25N6O5S+ and a molecular weight of 437.50 g/mol. Its IUPAC name is [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium.

Molecular Properties

Compound Name[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium
PubChem CID87367010
Molecular FormulaC18H25N6O5S+
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium
SMILESCC#CC[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H24N6O5S/c1-2-3-5-30(6-4-10(19)18(27)28)7-11-13(25)14(26)17(29-11)24-9-23-12-15(20)21-8-22-16(12)24/h8-11,13-14,17,25-26H,4-7,19H2,1H3,(H2-,20,21,22,27,28)/p+1/t10-,11+,13+,14+,17+,30?/m0/s1
InChIKeyFYSSPXIGESSXOC-NSCQNMIOSA-O
XLogP-1.53
TPSA182.63 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 5-1.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 173246457
CID 173246457
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;dihydrogen phosphate
CID 24821833
[(2R)-2-amino-2-carboxyethyl]-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(6-azidohex-2-ynyl)sulfanium
CID 140812800
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(trideuteriomethyl)sulfanium;hydrogen sulfate;sulfuric acid
CID 163409018
(2R)-2-amino-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
CID 140702015
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfane
CID 173055504
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;benzene-1,2-disulfonic acid
CID 10349144
(2S)-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylsulfonio]-2-azaniumylbutanoate
CID 25245977
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate;[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
CID 172744245
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 14184914
CID 174755300
CID 174755300
2-amino-4-[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butanoic acid
CID 71365315

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium?
The IUPAC name of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium (CID 87367010) is [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium.
What is the SMILES notation for [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium?
The canonical SMILES for [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium is CC#CC[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium?
The InChIKey is FYSSPXIGESSXOC-NSCQNMIOSA-O. The full InChI is InChI=1S/C18H24N6O5S/c1-2-3-5-30(6-4-10(19)18(27)28)7-11-13(25)14(26)17(29-11)24-9-23-12-15(20)21-8-22-16(12)24/h8-11,13-14,17,25-26H,4-7,19H2,1H3,(H2-,20,21,22,27,28)/p+1/t10-,11+,13+,14+,17+,30?/m0/s1.
What are the key properties of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium?
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium has a molecular weight of 437.50 g/mol, XLogP of -1.53, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-but-2-ynylsulfanium is sourced from PubChem (CID 87367010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).