4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid

4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid (PubChem CID 158494869) has the molecular formula C53H70F2N16O21P2S2 and a molecular weight of 1431.31 g/mol. Its IUPAC name is 4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name	4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid
PubChem CID	158494869
Molecular Formula	C53H70F2N16O21P2S2
Molecular Weight	1431.31 g/mol
Exact Mass	1430.38
IUPAC Name	4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid
SMILES	CC(CC(=O)NCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCOC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3OOP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1)C(C)C)C(=O)O
InChI	InChI=1S/C53H70F2N16O21P2S2/c1-26(2)37(67-33(73)11-15-83-16-13-58-34(74)18-27(3)49(76)77)31(72)19-29(6-5-12-59-51(57)78)46(75)66-30-9-7-28(8-10-30)20-85-53(80)69(4)14-17-84-52(79)68-43-39-45(63-23-61-43)71(25-65-39)48-36(55)41-50(88-48)89-92-94(82,96)90-40-32(21-86-93(81,95)91-41)87-47(35(40)54)70-24-64-38-42(56)60-22-62-44(38)70/h7-10,22-27,29,32,35-37,40-41,47-48,50H,5-6,11-21H2,1-4H3,(H,58,74)(H,66,75)(H,67,73)(H,76,77)(H,81,95)(H,82,96)(H2,56,60,62)(H3,57,59,78)(H,61,63,68,79)/t27?,29-,32-,35-,36-,37+,40-,41+,47-,48-,50-,93?,94?/m1/s1
InChIKey	LHOIYHFKRCWRRK-YFRUAPDOSA-N
XLogP	2.41
TPSA	492.18 Å²
H-Bond Donors	10
H-Bond Acceptors	29
Rotatable Bonds	28
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.31
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Analyze 4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid (CID 158494869) is 4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid is CC(CC(=O)NCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCOC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3OOP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1)C(C)C)C(=O)O.

What is the InChIKey of 4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid?

The InChIKey is LHOIYHFKRCWRRK-YFRUAPDOSA-N. The full InChI is InChI=1S/C53H70F2N16O21P2S2/c1-26(2)37(67-33(73)11-15-83-16-13-58-34(74)18-27(3)49(76)77)31(72)19-29(6-5-12-59-51(57)78)46(75)66-30-9-7-28(8-10-30)20-85-53(80)69(4)14-17-84-52(79)68-43-39-45(63-23-61-43)71(25-65-39)48-36(55)41-50(88-48)89-92-94(82,96)90-40-32(21-86-93(81,95)91-41)87-47(35(40)54)70-24-64-38-42(56)60-22-62-44(38)70/h7-10,22-27,29,32,35-37,40-41,47-48,50H,5-6,11-21H2,1-4H3,(H,58,74)(H,66,75)(H,67,73)(H,76,77)(H,81,95)(H,82,96)(H2,56,60,62)(H3,57,59,78)(H,61,63,68,79)/t27?,29-,32-,35-,36-,37+,40-,41+,47-,48-,50-,93?,94?/m1/s1.

What are the key properties of 4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid?

Where does this data come from?

All data for 4-[2-[3-[[(3S,6R)-6-[[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 158494869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).