(1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

C26H34N8O10P2S2 — CID 174193528

About (1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

(1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol (PubChem CID 174193528) has the molecular formula C26H34N8O10P2S2 and a molecular weight of 744.69 g/mol. Its IUPAC name is (1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol.

Molecular Properties

• Compound Name: (1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
• PubChem CID: 174193528
• Molecular Formula: C26H34N8O10P2S2
• Molecular Weight: 744.69 g/mol
• Exact Mass: 744.13
• IUPAC Name: (1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
• SMILES: Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](CO[P@](=O)(SC(C)(C)C)O[C@H]2[C@H]1O)O[C@H]3n1ccc2c(N)ncnc21
• InChI: InChI=1S/C26H34N8O10P2S2/c1-12-16-23(31-9-28-12)34(11-32-16)24-18(36)19-15(42-24)8-39-45(37,47)43-20-17(35)14(7-40-46(38,44-19)48-26(2,3)4)41-25(20)33-6-5-13-21(27)29-10-30-22(13)33/h5-6,9-11,14-15,17-20,24-25,35-36H,7-8H2,1-4H3,(H,37,47)(H2,27,29,30)/t14-,15-,17-,18-,19-,20-,24-,25-,45?,46+/m1/s1
• InChIKey: NBTFSDCXXYIVTK-QOQZQWETSA-N
• XLogP: 2.35
• TPSA: 233.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.69
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The IUPAC name of (1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol (CID 174193528) is (1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol.

What is the SMILES notation for (1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The canonical SMILES for (1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol is Cc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](CO[P@](=O)(SC(C)(C)C)O[C@H]2[C@H]1O)O[C@H]3n1ccc2c(N)ncnc21.

What is the InChIKey of (1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The InChIKey is NBTFSDCXXYIVTK-QOQZQWETSA-N. The full InChI is InChI=1S/C26H34N8O10P2S2/c1-12-16-23(31-9-28-12)34(11-32-16)24-18(36)19-15(42-24)8-39-45(37,47)43-20-17(35)14(7-40-46(38,44-19)48-26(2,3)4)41-25(20)33-6-5-13-21(27)29-10-30-22(13)33/h5-6,9-11,14-15,17-20,24-25,35-36H,7-8H2,1-4H3,(H,37,47)(H2,27,29,30)/t14-,15-,17-,18-,19-,20-,24-,25-,45?,46+/m1/s1.

What are the key properties of (1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

(1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol has a molecular weight of 744.69 g/mol, XLogP of 2.35, 3 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,8R,9R,10S,12S,15R,17R,18R)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-tert-butylsulfanyl-3-hydroxy-8-(6-methylpurin-9-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol is sourced from PubChem (CID 174193528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).