(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid

C23H28FN7O5 — CID 165395388

IUPAC(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2ccc(F)cc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H28FN7O5/c24-14-5-3-13(4-6-14)2-1-8-30(9-7-15(25)23(34)35)10-16-18(32)19(33)22(36-16)31-12-29-17-20(26)27-11-28-21(17)31/h1-6,11-12,15-16,18-19,22,32-33H,7-10,25H2,(H,34,35)(H2,26,27,28)/b2-1+/t15-,16+,18+,19+,22+/m0/s1
InChIKeyPPFBYDOMKLGSPH-SUIOFXLQSA-N
MW501.52 g/mol
LogP-0.02
Rot. Bonds10

About (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid (PubChem CID 165395388) has the molecular formula C23H28FN7O5 and a molecular weight of 501.52 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid
PubChem CID165395388
Molecular FormulaC23H28FN7O5
Molecular Weight501.52 g/mol
Exact Mass501.21
IUPAC Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2ccc(F)cc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H28FN7O5/c24-14-5-3-13(4-6-14)2-1-8-30(9-7-15(25)23(34)35)10-16-18(32)19(33)22(36-16)31-12-29-17-20(26)27-11-28-21(17)31/h1-6,11-12,15-16,18-19,22,32-33H,7-10,25H2,(H,34,35)(H2,26,27,28)/b2-1+/t15-,16+,18+,19+,22+/m0/s1
InChIKeyPPFBYDOMKLGSPH-SUIOFXLQSA-N
XLogP-0.02
TPSA185.87 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid (CID 165395388) is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2ccc(F)cc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid?
The InChIKey is PPFBYDOMKLGSPH-SUIOFXLQSA-N. The full InChI is InChI=1S/C23H28FN7O5/c24-14-5-3-13(4-6-14)2-1-8-30(9-7-15(25)23(34)35)10-16-18(32)19(33)22(36-16)31-12-29-17-20(26)27-11-28-21(17)31/h1-6,11-12,15-16,18-19,22,32-33H,7-10,25H2,(H,34,35)(H2,26,27,28)/b2-1+/t15-,16+,18+,19+,22+/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid?
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid has a molecular weight of 501.52 g/mol, XLogP of -0.02, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanoic acid is sourced from PubChem (CID 165395388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).