2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide)

C83H93N29O37P6S6 — CID 158443242

About 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide)

2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide) (PubChem CID 158443242) has the molecular formula C83H93N29O37P6S6 and a molecular weight of 2467.07 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide).

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide)
• PubChem CID: 158443242
• Molecular Formula: C83H93N29O37P6S6
• Molecular Weight: 2467.07 g/mol
• Exact Mass: 2465.30
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide)
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@H](O)[C@@H](COP(O)(=S)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(NC(=O)c4ccccc4)ncnc32)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@H](O)[C@@H](COP(O)(=S)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(NC(=O)c4ccccc4)ncnc32)c(=O)[nH]1.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O
• InChI: InChI=1S/2C31H34N10O13P2S2.C21H25N9O11P2S2/c2*1-13(2)26(44)38-31-37-25-18(28(46)39-31)35-12-41(25)29-20(43)21-16(52-29)9-50-56(48,58)54-22-19(42)15(8-49-55(47,57)53-21)51-30(22)40-11-34-17-23(32-10-33-24(17)40)36-27(45)14-6-4-3-5-7-14;1-7-10-16(24-4-23-7)29(5-25-10)20-15-12(31)8(38-20)2-36-42(34,44)40-14-9(3-37-43(35,45)41-15)39-19(13(14)32)30-6-26-11-17(30)27-21(22)28-18(11)33/h2*3-7,10-13,15-16,19-22,29-30,42-43H,8-9H2,1-2H3,(H,47,57)(H,48,58)(H,32,33,36,45)(H2,37,38,39,44,46);4-6,8-9,12-15,19-20,31-32H,2-3H2,1H3,(H,34,44)(H,35,45)(H3,22,27,28,33)/t2*15-,16-,19-,20-,21-,22-,29-,30-,55?,56?;8-,9-,12-,13-,14-,15-,19-,20-,42?,43?/m111/s1
• InChIKey: HDBOCEUTWBANAL-OBDKGIBQSA-N
• XLogP: 0.59
• TPSA: 869.67 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 59
• Rotatable Bonds: 14
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2467.07
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide)?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide) (CID 158443242) is 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide).

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide)?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide) is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@H](O)[C@@H](COP(O)(=S)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(NC(=O)c4ccccc4)ncnc32)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@H](O)[C@@H](COP(O)(=S)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(NC(=O)c4ccccc4)ncnc32)c(=O)[nH]1.Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide)?

The InChIKey is HDBOCEUTWBANAL-OBDKGIBQSA-N. The full InChI is InChI=1S/2C31H34N10O13P2S2.C21H25N9O11P2S2/c2*1-13(2)26(44)38-31-37-25-18(28(46)39-31)35-12-41(25)29-20(43)21-16(52-29)9-50-56(48,58)54-22-19(42)15(8-49-55(47,57)53-21)51-30(22)40-11-34-17-23(32-10-33-24(17)40)36-27(45)14-6-4-3-5-7-14;1-7-10-16(24-4-23-7)29(5-25-10)20-15-12(31)8(38-20)2-36-42(34,44)40-14-9(3-37-43(35,45)41-15)39-19(13(14)32)30-6-26-11-17(30)27-21(22)28-18(11)33/h2*3-7,10-13,15-16,19-22,29-30,42-43H,8-9H2,1-2H3,(H,47,57)(H,48,58)(H,32,33,36,45)(H2,37,38,39,44,46);4-6,8-9,12-15,19-20,31-32H,2-3H2,1H3,(H,34,44)(H,35,45)(H3,22,27,28,33)/t2*15-,16-,19-,20-,21-,22-,29-,30-,55?,56?;8-,9-,12-,13-,14-,15-,19-,20-,42?,43?/m111/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide)?

2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide) has a molecular weight of 2467.07 g/mol, XLogP of 0.59, 14 rotatable bonds, 20 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-17-(6-methylpurin-9-yl)-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide) is sourced from PubChem (CID 158443242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).