4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid

4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid (PubChem CID 161293655) has the molecular formula C54H70FN15O21P2S2 and a molecular weight of 1410.32 g/mol. Its IUPAC name is 4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name	4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid
PubChem CID	161293655
Molecular Formula	C54H70FN15O21P2S2
Molecular Weight	1410.32 g/mol
Exact Mass	1409.38
IUPAC Name	4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid
SMILES	CC(CC(=O)O)C(=O)NCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCOC(=O)Cc2ncnc3c2ncn3[C@@H]2O[C@@]34CO[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]2O[C@@H](n3cnc5c(=O)[nH]c(N)nc53)[C@H](OP(O)(=S)OC4)[C@@H]2F)cc1)C(C)C
InChI	InChI=1S/C54H70FN15O21P2S2/c1-26(2)38(65-34(72)11-13-58-46(76)27(3)16-35(73)74)32(71)17-29(6-5-12-59-52(57)79)47(77)64-30-9-7-28(8-10-30)19-84-53(80)68(4)14-15-83-36(75)18-31-39-44(61-23-60-31)69(24-62-39)50-42-43-54(89-50,21-85-42)22-87-93(82,95)90-41-37(55)33(20-86-92(81,94)91-43)88-49(41)70-25-63-40-45(70)66-51(56)67-48(40)78/h7-10,23-27,29,33,37-38,41-43,49-50H,5-6,11-22H2,1-4H3,(H,58,76)(H,64,77)(H,65,72)(H,73,74)(H,81,94)(H,82,95)(H3,57,59,79)(H3,56,66,67,78)/t27?,29-,33-,37-,38+,41-,42-,43+,49-,50-,54-,92?,93?/m1/s1
InChIKey	BESDDIAMDBGYRQ-YSIAGREASA-N
XLogP	0.77
TPSA	490.89 Å²
H-Bond Donors	10
H-Bond Acceptors	28
Rotatable Bonds	26
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.32
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Analyze 4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid (CID 161293655) is 4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)NCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCOC(=O)Cc2ncnc3c2ncn3[C@@H]2O[C@@]34CO[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]2O[C@@H](n3cnc5c(=O)[nH]c(N)nc53)[C@H](OP(O)(=S)OC4)[C@@H]2F)cc1)C(C)C.

What is the InChIKey of 4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid?

The InChIKey is BESDDIAMDBGYRQ-YSIAGREASA-N. The full InChI is InChI=1S/C54H70FN15O21P2S2/c1-26(2)38(65-34(72)11-13-58-46(76)27(3)16-35(73)74)32(71)17-29(6-5-12-59-52(57)79)47(77)64-30-9-7-28(8-10-30)19-84-53(80)68(4)14-15-83-36(75)18-31-39-44(61-23-60-31)69(24-62-39)50-42-43-54(89-50,21-85-42)22-87-93(82,95)90-41-37(55)33(20-86-92(81,94)91-43)88-49(41)70-25-63-40-45(70)66-51(56)67-48(40)78/h7-10,23-27,29,33,37-38,41-43,49-50H,5-6,11-22H2,1-4H3,(H,58,76)(H,64,77)(H,65,72)(H,73,74)(H,81,94)(H,82,95)(H3,57,59,79)(H3,56,66,67,78)/t27?,29-,33-,37-,38+,41-,42-,43+,49-,50-,54-,92?,93?/m1/s1.

What are the key properties of 4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid?

Where does this data come from?

All data for 4-[[3-[[(3S,6R)-6-[[4-[[2-[2-[9-[(1R,6S,7R,9R,14S,15R,19R,20R)-7-(2-amino-6-oxo-1H-purin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]acetyl]oxyethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 161293655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).