1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione

C20H23F2N7O9P2S2 — CID 166778453

About 1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione

1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione (PubChem CID 166778453) has the molecular formula C20H23F2N7O9P2S2 and a molecular weight of 669.52 g/mol. Its IUPAC name is 1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione
• PubChem CID: 166778453
• Molecular Formula: C20H23F2N7O9P2S2
• Molecular Weight: 669.52 g/mol
• Exact Mass: 669.04
• IUPAC Name: 1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)C[C@@H]3[C@H](F)[C@@H](COP(=O)(S)O[C@@H]1[C@@H]2F)O[C@H]3n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H23F2N7O9P2S2/c21-12-8-5-39(32,41)34-3-10-13(22)15(19(37-10)29-7-26-14-16(23)24-6-25-17(14)29)38-40(33,42)35-4-9(12)36-18(8)28-2-1-11(30)27-20(28)31/h1-2,6-10,12-13,15,18-19H,3-5H2,(H,32,41)(H,33,42)(H2,23,24,25)(H,27,30,31)/t8-,9-,10-,12+,13-,15-,18-,19-,39?,40?/m1/s1
• InChIKey: MHTJGUOAXHWEGD-ZAKYPLKHSA-N
• XLogP: 0.82
• TPSA: 207.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.52
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione (CID 166778453) is 1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)C[C@@H]3[C@H](F)[C@@H](COP(=O)(S)O[C@@H]1[C@@H]2F)O[C@H]3n1ccc(=O)[nH]c1=O.

What is the InChIKey of 1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione?

The InChIKey is MHTJGUOAXHWEGD-ZAKYPLKHSA-N. The full InChI is InChI=1S/C20H23F2N7O9P2S2/c21-12-8-5-39(32,41)34-3-10-13(22)15(19(37-10)29-7-26-14-16(23)24-6-25-17(14)29)38-40(33,42)35-4-9(12)36-18(8)28-2-1-11(30)27-20(28)31/h1-2,6-10,12-13,15,18-19H,3-5H2,(H,32,41)(H,33,42)(H2,23,24,25)(H,27,30,31)/t8-,9-,10-,12+,13-,15-,18-,19-,39?,40?/m1/s1.

What are the key properties of 1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione?

1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione has a molecular weight of 669.52 g/mol, XLogP of 0.82, 2 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,6R,8R,9S,14R,16R,17R,18S)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,12,15-pentaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 166778453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).