2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid

C23H30N6O5S — CID 45267973

IUPAC2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid
SMILESNC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C23H30N6O5S/c24-15(23(32)33)8-10-35-11-16-18(30)19(31)22(34-16)29-13-28-17-20(26-12-27-21(17)29)25-9-4-7-14-5-2-1-3-6-14/h1-3,5-6,12-13,15-16,18-19,22,30-31H,4,7-11,24H2,(H,32,33)(H,25,26,27)/t15?,16-,18-,19-,22-/m1/s1
InChIKeyQAVAAPUGVSFKKD-SYDIUPFYSA-N
MW502.60 g/mol
LogP1.03
Rot. Bonds12

About 2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid

2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 45267973) has the molecular formula C23H30N6O5S and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid
PubChem CID45267973
Molecular FormulaC23H30N6O5S
Molecular Weight502.60 g/mol
Exact Mass502.20
IUPAC Name2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid
SMILESNC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C23H30N6O5S/c24-15(23(32)33)8-10-35-11-16-18(30)19(31)22(34-16)29-13-28-17-20(26-12-27-21(17)29)25-9-4-7-14-5-2-1-3-6-14/h1-3,5-6,12-13,15-16,18-19,22,30-31H,4,7-11,24H2,(H,32,33)(H,25,26,27)/t15?,16-,18-,19-,22-/m1/s1
InChIKeyQAVAAPUGVSFKKD-SYDIUPFYSA-N
XLogP1.03
TPSA168.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid (CID 45267973) is 2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid is NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of 2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is QAVAAPUGVSFKKD-SYDIUPFYSA-N. The full InChI is InChI=1S/C23H30N6O5S/c24-15(23(32)33)8-10-35-11-16-18(30)19(31)22(34-16)29-13-28-17-20(26-12-27-21(17)29)25-9-4-7-14-5-2-1-3-6-14/h1-3,5-6,12-13,15-16,18-19,22,30-31H,4,7-11,24H2,(H,32,33)(H,25,26,27)/t15?,16-,18-,19-,22-/m1/s1.
What are the key properties of 2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid?
2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 502.60 g/mol, XLogP of 1.03, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 45267973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).