5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid

C43H66N10O10S — CID 174991833

About 5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid

5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid (PubChem CID 174991833) has the molecular formula C43H66N10O10S and a molecular weight of 915.13 g/mol. Its IUPAC name is 5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid.

Molecular Properties

• Compound Name: 5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid
• PubChem CID: 174991833
• Molecular Formula: C43H66N10O10S
• Molecular Weight: 915.13 g/mol
• Exact Mass: 914.47
• IUPAC Name: 5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCC(N)C(=O)CCC(N)C(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)CC4)cc3OC)c12
• InChI: InChI=1S/C43H66N10O10S/c1-3-4-5-13-48-41-39-33(49-43(47)50-41)10-14-53(39)26-29-7-6-28(23-35(29)61-2)25-51-15-17-52(18-16-51)37(55)12-20-63-22-21-62-19-11-30(44)34(54)9-8-31(45)40(58)36(24-38(56)57)64-27-32(46)42(59)60/h6-7,10,14,23,30-32,36H,3-5,8-9,11-13,15-22,24-27,44-46H2,1-2H3,(H,56,57)(H,59,60)(H3,47,48,49,50)/t30?,31?,32-,36?/m0/s1
• InChIKey: GXIDLXWUIDZLRJ-JFDZJJKXSA-N
• XLogP: 1.69
• TPSA: 306.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.13
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid?

The IUPAC name of 5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid (CID 174991833) is 5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid.

What is the SMILES notation for 5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid?

The canonical SMILES for 5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCC(N)C(=O)CCC(N)C(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)CC4)cc3OC)c12.

What is the InChIKey of 5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid?

The InChIKey is GXIDLXWUIDZLRJ-JFDZJJKXSA-N. The full InChI is InChI=1S/C43H66N10O10S/c1-3-4-5-13-48-41-39-33(49-43(47)50-41)10-14-53(39)26-29-7-6-28(23-35(29)61-2)25-51-15-17-52(18-16-51)37(55)12-20-63-22-21-62-19-11-30(44)34(54)9-8-31(45)40(58)36(24-38(56)57)64-27-32(46)42(59)60/h6-7,10,14,23,30-32,36H,3-5,8-9,11-13,15-22,24-27,44-46H2,1-2H3,(H,56,57)(H,59,60)(H3,47,48,49,50)/t30?,31?,32-,36?/m0/s1.

What are the key properties of 5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid?

5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid has a molecular weight of 915.13 g/mol, XLogP of 1.69, 31 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5,9-diamino-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-11-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-4,8-dioxoundecanoic acid is sourced from PubChem (CID 174991833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).