9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine

C22H25ClN8O7P2S2 — CID 137442352

About 9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine

9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine (PubChem CID 137442352) has the molecular formula C22H25ClN8O7P2S2 and a molecular weight of 675.03 g/mol. Its IUPAC name is 9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine
• PubChem CID: 137442352
• Molecular Formula: C22H25ClN8O7P2S2
• Molecular Weight: 675.03 g/mol
• Exact Mass: 674.05
• IUPAC Name: 9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine
• SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@H]3C[C@H](n4ccc5c(Cl)ncnc54)O[C@@H]3COP(O)(=S)OC[C@H]21
• InChI: InChI=1S/C22H25ClN8O7P2S2/c23-19-12-1-2-30(21(12)27-8-25-19)17-4-15-16(37-17)7-36-39(32,41)35-6-13-11(5-34-40(33,42)38-15)3-14(13)31-10-29-18-20(24)26-9-28-22(18)31/h1-2,8-11,13-17H,3-7H2,(H,32,41)(H,33,42)(H2,24,26,28)/t11-,13-,14-,15+,16-,17-,39?,40?/m1/s1
• InChIKey: OSBCRFPBVKQHTK-QVSQTCLDSA-N
• XLogP: 2.85
• TPSA: 186.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.03
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine?

The IUPAC name of 9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine (CID 137442352) is 9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine.

What is the SMILES notation for 9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine?

The canonical SMILES for 9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine is Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@H]3C[C@H](n4ccc5c(Cl)ncnc54)O[C@@H]3COP(O)(=S)OC[C@H]21.

What is the InChIKey of 9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine?

The InChIKey is OSBCRFPBVKQHTK-QVSQTCLDSA-N. The full InChI is InChI=1S/C22H25ClN8O7P2S2/c23-19-12-1-2-30(21(12)27-8-25-19)17-4-15-16(37-17)7-36-39(32,41)35-6-13-11(5-34-40(33,42)38-15)3-14(13)31-10-29-18-20(24)26-9-28-22(18)31/h1-2,8-11,13-17H,3-7H2,(H,32,41)(H,33,42)(H2,24,26,28)/t11-,13-,14-,15+,16-,17-,39?,40?/m1/s1.

What are the key properties of 9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine?

9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine has a molecular weight of 675.03 g/mol, XLogP of 2.85, 2 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,6S,8R,9R,15R,17R)-17-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine is sourced from PubChem (CID 137442352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).