(6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C61H78FN29O37P6 — CID 159626096

About (6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

(6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 159626096) has the molecular formula C61H78FN29O37P6 and a molecular weight of 2014.30 g/mol. Its IUPAC name is (6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 159626096
• Molecular Formula: C61H78FN29O37P6
• Molecular Weight: 2014.30 g/mol
• Exact Mass: 2013.35
• IUPAC Name: (6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: C=C(N)c1ncn([C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](O)[C@@H](OCP(=O)(O)O[C@@H]3C2O)O[C@H]4n2cnc3c2NC(N)=NC3N)c1N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3OCP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(=O)(O)OC2[C@H]3F)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2O[C@@H]3OCP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4OCP(=O)(O)OC2[C@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C21H24FN9O12P2.C20H24N10O13P2.C20H30N10O12P2/c22-9-14-19(31-5-27-11-16(31)28-21(24)29-17(11)33)41-20(9)38-6-44(34,35)42-13-8(3-39-45(36,37)43-14)40-18(12(13)32)30-4-26-10-7(23)1-2-25-15(10)30;21-6-1-2-23-13-7(6)24-3-29(13)16-9(31)12-19(40-16)39-5-44(34,35)42-11-10(32)18(38-4-45(36,37)43-12)41-17(11)30-14-8(27-28-30)15(33)26-20(22)25-14;1-6(21)8-15(23)29(3-25-8)17-10(31)12-7(39-17)2-38-44(35,36)42-13-11(32)19(37-5-43(33,34)41-12)40-18(13)30-4-26-9-14(22)27-20(24)28-16(9)30/h1-2,4-5,8-9,12-14,18-20,32H,3,6H2,(H2,23,25)(H,34,35)(H,36,37)(H3,24,28,29,33);1-3,9-12,16-19,31-32H,4-5H2,(H2,21,23)(H,34,35)(H,36,37)(H3,22,25,26,33);3-4,7,10-14,17-19,31-32H,1-2,5,21-23H2,(H,33,34)(H,35,36)(H3,24,27,28)/t8-,9-,12?,13+,14?,18-,19-,20+;9?,10-,11?,12-,16-,17-,18+,19+;7-,10?,11-,12+,13?,14?,17-,18-,19+/m111/s1
• InChIKey: MOMXBVFMFUXRAA-LWZCLUARSA-N
• XLogP: -5.58
• TPSA: 960.73 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 58
• Rotatable Bonds: 7
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.30
LogP ≤ 5	-5.58
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of (6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 159626096) is (6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-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 (6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for (6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is C=C(N)c1ncn([C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](O)[C@@H](OCP(=O)(O)O[C@@H]3C2O)O[C@H]4n2cnc3c2NC(N)=NC3N)c1N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3OCP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(=O)(O)OC2[C@H]3F)c(=O)[nH]1.Nc1nc2c(nnn2[C@@H]2O[C@@H]3OCP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4OCP(=O)(O)OC2[C@H]3O)c(=O)[nH]1.

What is the InChIKey of (6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is MOMXBVFMFUXRAA-LWZCLUARSA-N. The full InChI is InChI=1S/C21H24FN9O12P2.C20H24N10O13P2.C20H30N10O12P2/c22-9-14-19(31-5-27-11-16(31)28-21(24)29-17(11)33)41-20(9)38-6-44(34,35)42-13-8(3-39-45(36,37)43-14)40-18(12(13)32)30-4-26-10-7(23)1-2-25-15(10)30;21-6-1-2-23-13-7(6)24-3-29(13)16-9(31)12-19(40-16)39-5-44(34,35)42-11-10(32)18(38-4-45(36,37)43-12)41-17(11)30-14-8(27-28-30)15(33)26-20(22)25-14;1-6(21)8-15(23)29(3-25-8)17-10(31)12-7(39-17)2-38-44(35,36)42-13-11(32)19(37-5-43(33,34)41-12)40-18(13)30-4-26-9-14(22)27-20(24)28-16(9)30/h1-2,4-5,8-9,12-14,18-20,32H,3,6H2,(H2,23,25)(H,34,35)(H,36,37)(H3,24,28,29,33);1-3,9-12,16-19,31-32H,4-5H2,(H2,21,23)(H,34,35)(H,36,37)(H3,22,25,26,33);3-4,7,10-14,17-19,31-32H,1-2,5,21-23H2,(H,33,34)(H,35,36)(H3,24,27,28)/t8-,9-,12?,13+,14?,18-,19-,20+;9?,10-,11?,12-,16-,17-,18+,19+;7-,10?,11-,12+,13?,14?,17-,18-,19+/m111/s1.

What are the key properties of (6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

(6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-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 2014.30 g/mol, XLogP of -5.58, 7 rotatable bonds, 22 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8R,10R,15R,17R,18R)-8-[5-amino-4-(1-aminoethenyl)imidazol-1-yl]-17-(2,6-diamino-3,6-dihydropurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-fluoro-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,14,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;5-amino-3-[(6R,8R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,5,7,11,14,16-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 159626096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).