(2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid

C21H23N5O5 — CID 167161233

IUPAC(2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid
SMILESCC[C@H](C(=O)O)[C@@H](O)[C@@H](O)n1cnc2c(NC)nc(C#Cc3ccc(CO)cc3)nc21
InChIInChI=1S/C21H23N5O5/c1-3-14(21(30)31)17(28)20(29)26-11-23-16-18(22-2)24-15(25-19(16)26)9-8-12-4-6-13(10-27)7-5-12/h4-7,11,14,17,20,27-29H,3,10H2,1-2H3,(H,30,31)(H,22,24,25)/t14-,17+,20+/m0/s1
InChIKeyRRRPJPRCUWQDRT-JNAXZKDPSA-N
MW425.45 g/mol
LogP0.72
Rot. Bonds7

About (2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid

(2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid (PubChem CID 167161233) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is (2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid.

Molecular Properties

Compound Name(2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid
PubChem CID167161233
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name(2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid
SMILESCC[C@H](C(=O)O)[C@@H](O)[C@@H](O)n1cnc2c(NC)nc(C#Cc3ccc(CO)cc3)nc21
InChIInChI=1S/C21H23N5O5/c1-3-14(21(30)31)17(28)20(29)26-11-23-16-18(22-2)24-15(25-19(16)26)9-8-12-4-6-13(10-27)7-5-12/h4-7,11,14,17,20,27-29H,3,10H2,1-2H3,(H,30,31)(H,22,24,25)/t14-,17+,20+/m0/s1
InChIKeyRRRPJPRCUWQDRT-JNAXZKDPSA-N
XLogP0.72
TPSA153.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid?
The IUPAC name of (2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid (CID 167161233) is (2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid.
What is the SMILES notation for (2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid?
The canonical SMILES for (2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid is CC[C@H](C(=O)O)[C@@H](O)[C@@H](O)n1cnc2c(NC)nc(C#Cc3ccc(CO)cc3)nc21.
What is the InChIKey of (2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid?
The InChIKey is RRRPJPRCUWQDRT-JNAXZKDPSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-3-14(21(30)31)17(28)20(29)26-11-23-16-18(22-2)24-15(25-19(16)26)9-8-12-4-6-13(10-27)7-5-12/h4-7,11,14,17,20,27-29H,3,10H2,1-2H3,(H,30,31)(H,22,24,25)/t14-,17+,20+/m0/s1.
What are the key properties of (2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid?
(2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid has a molecular weight of 425.45 g/mol, XLogP of 0.72, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-ethyl-3,4-dihydroxy-4-[2-[2-[4-(hydroxymethyl)phenyl]ethynyl]-6-(methylamino)purin-9-yl]butanoic acid is sourced from PubChem (CID 167161233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).