4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid

4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid (PubChem CID 159181102) has the molecular formula C48H72N14O19P2S4 and a molecular weight of 1339.40 g/mol. Its IUPAC name is 4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name	4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid
PubChem CID	159181102
Molecular Formula	C48H72N14O19P2S4
Molecular Weight	1339.40 g/mol
Exact Mass	1338.35
IUPAC Name	4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid
SMILES	CC(CC(=O)O)C(=O)NCCOCCC(=O)N(C)CCN(C)C(=O)CCC(C)(C)SSCCOC(=O)N(C)CCCC(=O)O[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@@H]3O
InChI	InChI=1S/C48H72N14O19P2S4/c1-27(20-32(65)66)44(69)51-12-17-73-16-10-31(64)59(5)15-14-58(4)30(63)9-11-48(2,3)87-86-19-18-74-47(70)60(6)13-7-8-33(67)79-39-37-29(78-46(39)62-26-57-35-41(50)53-24-55-43(35)62)22-76-83(72,85)81-38-36(68)28(21-75-82(71,84)80-37)77-45(38)61-25-56-34-40(49)52-23-54-42(34)61/h23-29,36-39,45-46,68H,7-22H2,1-6H3,(H,51,69)(H,65,66)(H,71,84)(H,72,85)(H2,49,52,54)(H2,50,53,55)/t27?,28-,29-,36-,37-,38-,39-,45-,46-,82?,83?/m1/s1
InChIKey	DYSXRQOXFCXLGX-SGQNBUHLSA-N
XLogP	1.49
TPSA	427.40 Å²
H-Bond Donors	7
H-Bond Acceptors	30
Rotatable Bonds	27
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.40
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Analyze 4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid (CID 159181102) is 4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)NCCOCCC(=O)N(C)CCN(C)C(=O)CCC(C)(C)SSCCOC(=O)N(C)CCCC(=O)O[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@@H]3O.

What is the InChIKey of 4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid?

The InChIKey is DYSXRQOXFCXLGX-SGQNBUHLSA-N. The full InChI is InChI=1S/C48H72N14O19P2S4/c1-27(20-32(65)66)44(69)51-12-17-73-16-10-31(64)59(5)15-14-58(4)30(63)9-11-48(2,3)87-86-19-18-74-47(70)60(6)13-7-8-33(67)79-39-37-29(78-46(39)62-26-57-35-41(50)53-24-55-43(35)62)22-76-83(72,85)81-38-36(68)28(21-75-82(71,84)80-37)77-45(38)61-25-56-34-40(49)52-23-54-42(34)61/h23-29,36-39,45-46,68H,7-22H2,1-6H3,(H,51,69)(H,65,66)(H,71,84)(H,72,85)(H2,49,52,54)(H2,50,53,55)/t27?,28-,29-,36-,37-,38-,39-,45-,46-,82?,83?/m1/s1.

What are the key properties of 4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid?

Where does this data come from?

All data for 4-[2-[3-[2-[[4-[2-[[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl]oxy]-4-oxobutyl]-methylcarbamoyl]oxyethyldisulfanyl]-4-methylpentanoyl]-methylamino]ethyl-methylamino]-3-oxopropoxy]ethylamino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 159181102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).