[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate — IUPAC name, SMILES, InChIKey & properties

Name: [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate

[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate (PubChem CID 159400186) has the molecular formula C51H64N16O21P2S2 and a molecular weight of 1363.25 g/mol. Its IUPAC name is [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate.

Molecular Properties

Compound Name	[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate
PubChem CID	159400186
Molecular Formula	C51H64N16O21P2S2
Molecular Weight	1363.25 g/mol
Exact Mass	1362.33
IUPAC Name	[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate
SMILES	CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCOC(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H](O)[C@@H]4OP(O)(=S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)cc1
InChI	InChI=1S/C51H64N16O21P2S2/c1-24(2)34(61-31(69)12-14-65-32(70)10-11-33(65)71)28(68)17-26(5-4-13-55-49(54)75)44(73)60-27-8-6-25(7-9-27)18-81-50(76)64(3)15-16-80-51(77)86-40-39-30(85-47(40)66-22-58-35-41(52)56-21-57-42(35)66)20-83-89(78,91)87-38-29(19-82-90(79,92)88-39)84-46(37(38)72)67-23-59-36-43(67)62-48(53)63-45(36)74/h6-11,21-24,26,29-30,34,37-40,46-47,72H,4-5,12-20H2,1-3H3,(H,60,73)(H,61,69)(H,78,91)(H,79,92)(H2,52,56,57)(H3,54,55,75)(H3,53,62,63,74)/t26-,29-,30-,34+,37-,38-,39-,40-,46-,47-,89?,90?/m1/s1
InChIKey	XZDCDWVDPMQDJJ-XQCCJXODSA-N
XLogP	-0.26
TPSA	508.12 Å²
H-Bond Donors	10
H-Bond Acceptors	30
Rotatable Bonds	22
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.25
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Analyze [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate?

The IUPAC name of [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate (CID 159400186) is [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate.

What is the SMILES notation for [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate?

The canonical SMILES for [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate is CC(C)[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCOC(=O)O[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H](O)[C@@H]4OP(O)(=S)OC[C@H]3O[C@H]2n2cnc3c(N)ncnc32)cc1.

What is the InChIKey of [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate?

The InChIKey is XZDCDWVDPMQDJJ-XQCCJXODSA-N. The full InChI is InChI=1S/C51H64N16O21P2S2/c1-24(2)34(61-31(69)12-14-65-32(70)10-11-33(65)71)28(68)17-26(5-4-13-55-49(54)75)44(73)60-27-8-6-25(7-9-27)18-81-50(76)64(3)15-16-80-51(77)86-40-39-30(85-47(40)66-22-58-35-41(52)56-21-57-42(35)66)20-83-89(78,91)87-38-29(19-82-90(79,92)88-39)84-46(37(38)72)67-23-59-36-43(67)62-48(53)63-45(36)74/h6-11,21-24,26,29-30,34,37-40,46-47,72H,4-5,12-20H2,1-3H3,(H,60,73)(H,61,69)(H,78,91)(H,79,92)(H2,52,56,57)(H3,54,55,75)(H3,53,62,63,74)/t26-,29-,30-,34+,37-,38-,39-,40-,46-,47-,89?,90?/m1/s1.

What are the key properties of [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate?

Where does this data come from?

All data for [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] 2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl carbonate is sourced from PubChem (CID 159400186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).