2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one

C22H24F2N10O12P2 — CID 163818650

About 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one (PubChem CID 163818650) has the molecular formula C22H24F2N10O12P2 and a molecular weight of 720.44 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one
• PubChem CID: 163818650
• Molecular Formula: C22H24F2N10O12P2
• Molecular Weight: 720.44 g/mol
• Exact Mass: 720.10
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](n5cnc6c(N)ncnc65)O[C@H](COP(=O)(O)O[C@H]3[C@H]2O)[C@@]42CC2(F)F)c(=O)[nH]1
• InChI: InChI=1S/C22H24F2N10O12P2/c23-22(24)3-21(22)8-2-42-47(37,38)45-12-7(43-18(11(12)35)34-6-30-10-16(34)31-20(26)32-17(10)36)1-41-48(39,40)46-13(21)19(44-8)33-5-29-9-14(25)27-4-28-15(9)33/h4-8,11-13,18-19,35H,1-3H2,(H,37,38)(H,39,40)(H2,25,27,28)(H3,26,31,32,36)/t7-,8-,11-,12-,13+,18-,19-,21+/m1/s1
• InChIKey: NTNMNLFQSVFFNZ-SYQGWDALSA-N
• XLogP: -0.68
• TPSA: 309.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.44
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	6
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 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one (CID 163818650) is 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](n5cnc6c(N)ncnc65)O[C@H](COP(=O)(O)O[C@H]3[C@H]2O)[C@@]42CC2(F)F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one?

The InChIKey is NTNMNLFQSVFFNZ-SYQGWDALSA-N. The full InChI is InChI=1S/C22H24F2N10O12P2/c23-22(24)3-21(22)8-2-42-47(37,38)45-12-7(43-18(11(12)35)34-6-30-10-16(34)31-20(26)32-17(10)36)1-41-48(39,40)46-13(21)19(44-8)33-5-29-9-14(25)27-4-28-15(9)33/h4-8,11-13,18-19,35H,1-3H2,(H,37,38)(H,39,40)(H2,25,27,28)(H3,26,31,32,36)/t7-,8-,11-,12-,13+,18-,19-,21+/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one has a molecular weight of 720.44 g/mol, XLogP of -0.68, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18S)-17-(6-aminopurin-9-yl)-1',1'-difluoro-3,9,12-trihydroxy-3,12-dioxospiro[2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-18,2'-cyclopropane]-8-yl]-1H-purin-6-one is sourced from PubChem (CID 163818650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).