2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione

C20H23FN10O12P2S — CID 155524807

About 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione

2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione (PubChem CID 155524807) has the molecular formula C20H23FN10O12P2S and a molecular weight of 708.47 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione
• PubChem CID: 155524807
• Molecular Formula: C20H23FN10O12P2S
• Molecular Weight: 708.47 g/mol
• Exact Mass: 708.07
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione
• SMILES: Nc1nc(=S)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)nc(F)nc76)O[C@@H]5COP(=O)(O)O[C@@H]3[C@@H]4O)c2[nH]1
• InChI: InChI=1S/C20H23FN10O12P2S/c21-19-26-13(22)7-14(27-19)30(3-24-7)17-10(33)11-6(41-17)2-39-45(36,37)43-12-9(32)5(1-38-44(34,35)42-11)40-18(12)31-4-25-8-15(31)28-20(23)29-16(8)46/h3-6,9-12,17-18,32-33H,1-2H2,(H,34,35)(H,36,37)(H2,22,26,27)(H3,23,28,29,46)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
• InChIKey: KJMFOIYFMNFMHK-MHARETSRSA-N
• XLogP: -0.83
• TPSA: 312.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.47
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione (CID 155524807) is 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione is Nc1nc(=S)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)nc(F)nc76)O[C@@H]5COP(=O)(O)O[C@@H]3[C@@H]4O)c2[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione?

The InChIKey is KJMFOIYFMNFMHK-MHARETSRSA-N. The full InChI is InChI=1S/C20H23FN10O12P2S/c21-19-26-13(22)7-14(27-19)30(3-24-7)17-10(33)11-6(41-17)2-39-45(36,37)43-12-9(32)5(1-38-44(34,35)42-11)40-18(12)31-4-25-8-15(31)28-20(23)29-16(8)46/h3-6,9-12,17-18,32-33H,1-2H2,(H,34,35)(H,36,37)(H2,22,26,27)(H3,23,28,29,46)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione?

2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione has a molecular weight of 708.47 g/mol, XLogP of -0.83, 2 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-amino-2-fluoropurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-6-thione is sourced from PubChem (CID 155524807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).