5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C21H22F3N9O9P2S2 — CID 137132310

About 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 137132310) has the molecular formula C21H22F3N9O9P2S2 and a molecular weight of 727.54 g/mol. Its IUPAC name is 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 137132310
• Molecular Formula: C21H22F3N9O9P2S2
• Molecular Weight: 727.54 g/mol
• Exact Mass: 727.04
• IUPAC Name: 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@H]3F)O[C@@H](n2ccc3c(N)ccnc32)C4(F)F)c(=O)[nH]1
• InChI: InChI=1S/C21H22F3N9O9P2S2/c22-11-9-5-37-44(36,46)42-14-10(40-19(21(14,23)24)32-4-2-7-8(25)1-3-27-15(7)32)6-38-43(35,45)41-13(11)18(39-9)33-16-12(30-31-33)17(34)29-20(26)28-16/h1-4,9-11,13-14,18-19H,5-6H2,(H2,25,27)(H,35,45)(H,36,46)(H3,26,28,29,34)/t9-,10-,11+,13-,14-,18-,19-,43?,44?/m1/s1
• InChIKey: OZHYNRRBSBABMN-ONXOGUTRSA-N
• XLogP: 0.75
• TPSA: 242.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.54
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 137132310) is 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@H]3F)O[C@@H](n2ccc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.

What is the InChIKey of 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is OZHYNRRBSBABMN-ONXOGUTRSA-N. The full InChI is InChI=1S/C21H22F3N9O9P2S2/c22-11-9-5-37-44(36,46)42-14-10(40-19(21(14,23)24)32-4-2-7-8(25)1-3-27-15(7)32)6-38-43(35,45)41-13(11)18(39-9)33-16-12(30-31-33)17(34)29-20(26)28-16/h1-4,9-11,13-14,18-19H,5-6H2,(H2,25,27)(H,35,45)(H,36,46)(H3,26,28,29,34)/t9-,10-,11+,13-,14-,18-,19-,43?,44?/m1/s1.

What are the key properties of 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 727.54 g/mol, XLogP of 0.75, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(1S,6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137132310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).