(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(1-benzothiophen-3-yl)ethyl]amino]butanoic acid

C24H29N7O5S — CID 70695988

IUPAC(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(1-benzothiophen-3-yl)ethyl]amino]butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCc2csc3ccccc23)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H29N7O5S/c25-15(24(34)35)6-8-30(7-5-13-10-37-17-4-2-1-3-14(13)17)9-16-19(32)20(33)23(36-16)31-12-29-18-21(26)27-11-28-22(18)31/h1-4,10-12,15-16,19-20,23,32-33H,5-9,25H2,(H,34,35)(H2,26,27,28)/t15-,16+,19+,20+,23+/m0/s1
InChIKeyFSMQALLDUCWVDV-PISIQOCNSA-N
MW527.61 g/mol
LogP0.59
Rot. Bonds10

About (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(1-benzothiophen-3-yl)ethyl]amino]butanoic acid

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(1-benzothiophen-3-yl)ethyl]amino]butanoic acid (PubChem CID 70695988) has the molecular formula C24H29N7O5S and a molecular weight of 527.61 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-[2-(1-benzothiophen-3-yl)ethyl]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-[2-(1-benzothiophen-3-yl)ethyl]amino]butanoic acid
PubChem CID70695988
Molecular FormulaC24H29N7O5S
Molecular Weight527.61 g/mol
Exact Mass527.20
IUPAC Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(1-benzothiophen-3-yl)ethyl]amino]butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCc2csc3ccccc23)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H29N7O5S/c25-15(24(34)35)6-8-30(7-5-13-10-37-17-4-2-1-3-14(13)17)9-16-19(32)20(33)23(36-16)31-12-29-18-21(26)27-11-28-22(18)31/h1-4,10-12,15-16,19-20,23,32-33H,5-9,25H2,(H,34,35)(H2,26,27,28)/t15-,16+,19+,20+,23+/m0/s1
InChIKeyFSMQALLDUCWVDV-PISIQOCNSA-N
XLogP0.59
TPSA185.87 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(1-benzothiophen-3-yl)ethyl]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-[2-(1-benzothiophen-3-yl)ethyl]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-[2-(1-benzothiophen-3-yl)ethyl]amino]butanoic acid (CID 70695988) is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(1-benzothiophen-3-yl)ethyl]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-[2-(1-benzothiophen-3-yl)ethyl]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-[2-(1-benzothiophen-3-yl)ethyl]amino]butanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCc2csc3ccccc23)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-[2-(1-benzothiophen-3-yl)ethyl]amino]butanoic acid?
The InChIKey is FSMQALLDUCWVDV-PISIQOCNSA-N. The full InChI is InChI=1S/C24H29N7O5S/c25-15(24(34)35)6-8-30(7-5-13-10-37-17-4-2-1-3-14(13)17)9-16-19(32)20(33)23(36-16)31-12-29-18-21(26)27-11-28-22(18)31/h1-4,10-12,15-16,19-20,23,32-33H,5-9,25H2,(H,34,35)(H2,26,27,28)/t15-,16+,19+,20+,23+/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-[2-(1-benzothiophen-3-yl)ethyl]amino]butanoic acid?
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(1-benzothiophen-3-yl)ethyl]amino]butanoic acid has a molecular weight of 527.61 g/mol, XLogP of 0.59, 10 rotatable bonds, 5 hydrogen bond donors, and 12 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-[2-(1-benzothiophen-3-yl)ethyl]amino]butanoic acid is sourced from PubChem (CID 70695988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).