2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C63H73N29O37P6S — CID 158598023

About 2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 158598023) has the molecular formula C63H73N29O37P6S and a molecular weight of 2046.35 g/mol. Its IUPAC name is 2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 158598023
• Molecular Formula: C63H73N29O37P6S
• Molecular Weight: 2046.35 g/mol
• Exact Mass: 2045.29
• IUPAC Name: 2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: C#C[C@@]12COP(=O)(O)OC3[C@@H](O)[C@@H](COP(=O)(O)O[C@@H]1C(O)[C@H](n1cnc4c(N)ncnc41)O2)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C[C@H](n5ccc6c(N)ncnc65)O[C@@H]4COP(=O)(O)OC2[C@H]3O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)OC2[C@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C22H24N10O13P2.C21H25N9O12P2.C20H24N10O12P2S/c1-2-22-4-41-47(38,39)44-13-11(33)8(42-20(13)32-7-28-10-17(32)29-21(24)30-18(10)35)3-40-46(36,37)45-14(22)12(34)19(43-22)31-6-27-9-15(23)25-5-26-16(9)31;22-16-8-1-2-29(17(8)25-6-24-16)12-3-9-10(39-12)4-37-44(35,36)42-15-14(31)11(5-38-43(33,34)41-9)40-20(15)30-7-26-13-18(30)27-21(23)28-19(13)32;21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-6(40-18)1-38-43(34,35)42-13-10(31)7(2-39-44(36,37)41-12)45-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h1,5-8,11-14,19-20,33-34H,3-4H2,(H,36,37)(H,38,39)(H2,23,25,26)(H3,24,29,30,35);1-2,6-7,9-12,14-15,20,31H,3-5H2,(H,33,34)(H,35,36)(H2,22,24,25)(H3,23,27,28,32);3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t8-,11+,12?,13?,14-,19-,20-,22-;9-,10-,11-,12-,14+,15?,20-;6-,7-,10+,11?,12+,13?,18-,19-/m111/s1
• InChIKey: HVGVZCQFNGPXBM-FJCZCFGUSA-N
• XLogP: -4.67
• TPSA: 946.60 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 58
• Rotatable Bonds: 6
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.35
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 158598023) is 2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is C#C[C@@]12COP(=O)(O)OC3[C@@H](O)[C@@H](COP(=O)(O)O[C@@H]1C(O)[C@H](n1cnc4c(N)ncnc41)O2)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C[C@H](n5ccc6c(N)ncnc65)O[C@@H]4COP(=O)(O)OC2[C@H]3O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)OC2[C@H]3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is HVGVZCQFNGPXBM-FJCZCFGUSA-N. The full InChI is InChI=1S/C22H24N10O13P2.C21H25N9O12P2.C20H24N10O12P2S/c1-2-22-4-41-47(38,39)44-13-11(33)8(42-20(13)32-7-28-10-17(32)29-21(24)30-18(10)35)3-40-46(36,37)45-14(22)12(34)19(43-22)31-6-27-9-15(23)25-5-26-16(9)31;22-16-8-1-2-29(17(8)25-6-24-16)12-3-9-10(39-12)4-37-44(35,36)42-15-14(31)11(5-38-43(33,34)41-9)40-20(15)30-7-26-13-18(30)27-21(23)28-19(13)32;21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-6(40-18)1-38-43(34,35)42-13-10(31)7(2-39-44(36,37)41-12)45-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h1,5-8,11-14,19-20,33-34H,3-4H2,(H,36,37)(H,38,39)(H2,23,25,26)(H3,24,29,30,35);1-2,6-7,9-12,14-15,20,31H,3-5H2,(H,33,34)(H,35,36)(H2,22,24,25)(H3,23,27,28,32);3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t8-,11+,12?,13?,14-,19-,20-,22-;9-,10-,11-,12-,14+,15?,20-;6-,7-,10+,11?,12+,13?,18-,19-/m111/s1.

What are the key properties of 2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 2046.35 g/mol, XLogP of -4.67, 6 rotatable bonds, 20 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-6-ethynyl-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]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 158598023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).