(1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane

C42H53N19O20P4S4 — CID 162062578

About (1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane

(1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane (PubChem CID 162062578) has the molecular formula C42H53N19O20P4S4 and a molecular weight of 1396.16 g/mol. Its IUPAC name is (1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane.

Molecular Properties

• Compound Name: (1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane
• PubChem CID: 162062578
• Molecular Formula: C42H53N19O20P4S4
• Molecular Weight: 1396.16 g/mol
• Exact Mass: 1395.15
• IUPAC Name: (1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane
• SMILES: C.Cc1ncnc2c1ncn2[C@H]1O[C@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(N)ncnc54)O[C@H]3COP(=O)(S)O[C@@H]2[C@@H]1O.Nc1ncnc2c1ncn2[C@H]1O[C@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(N)ncnc54)O[C@H]3COP(O)(=S)O[C@@H]2[C@@H]1O
• InChI: InChI=1S/C21H25N9O10P2S2.C20H24N10O10P2S2.CH4/c1-8-11-18(25-4-23-8)29(6-27-11)20-13(31)15-9(37-20)2-35-42(34,44)40-16-10(3-36-41(33,43)39-15)38-21(14(16)32)30-7-28-12-17(22)24-5-26-19(12)30;21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(37-19)1-35-41(33,43)40-14-8(2-36-42(34,44)39-13)38-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30;/h4-7,9-10,13-16,20-21,31-32H,2-3H2,1H3,(H,33,43)(H,34,44)(H2,22,24,26);3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26);1H4/t9-,10-,13-,14-,15-,16-,20-,21-,41?,42?;7-,8-,11-,12-,13-,14-,19-,20-,41?,42?;/m00./s1
• InChIKey: ZAAOXWQQNFZVRD-RNGVOPAUSA-N
• XLogP: -0.62
• TPSA: 521.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 4
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.16
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

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 (1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane?

The IUPAC name of (1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane (CID 162062578) is (1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane.

What is the SMILES notation for (1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane?

The canonical SMILES for (1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane is C.Cc1ncnc2c1ncn2[C@H]1O[C@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(N)ncnc54)O[C@H]3COP(=O)(S)O[C@@H]2[C@@H]1O.Nc1ncnc2c1ncn2[C@H]1O[C@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(N)ncnc54)O[C@H]3COP(O)(=S)O[C@@H]2[C@@H]1O.

What is the InChIKey of (1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane?

The InChIKey is ZAAOXWQQNFZVRD-RNGVOPAUSA-N. The full InChI is InChI=1S/C21H25N9O10P2S2.C20H24N10O10P2S2.CH4/c1-8-11-18(25-4-23-8)29(6-27-11)20-13(31)15-9(37-20)2-35-42(34,44)40-16-10(3-36-41(33,43)39-15)38-21(14(16)32)30-7-28-12-17(22)24-5-26-19(12)30;21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(37-19)1-35-41(33,43)40-14-8(2-36-42(34,44)39-13)38-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30;/h4-7,9-10,13-16,20-21,31-32H,2-3H2,1H3,(H,33,43)(H,34,44)(H2,22,24,26);3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26);1H4/t9-,10-,13-,14-,15-,16-,20-,21-,41?,42?;7-,8-,11-,12-,13-,14-,19-,20-,41?,42?;/m00./s1.

What are the key properties of (1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane?

(1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane has a molecular weight of 1396.16 g/mol, XLogP of -0.62, 4 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6S,8S,9S,10R,15S,17S,18S)-17-(6-aminopurin-9-yl)-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol;methane is sourced from PubChem (CID 162062578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).