2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione

C39H42N16O29P4-4 — CID 159343044

About 2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione

2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione (PubChem CID 159343044) has the molecular formula C39H42N16O29P4-4 and a molecular weight of 1322.74 g/mol. Its IUPAC name is 2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
• PubChem CID: 159343044
• Molecular Formula: C39H42N16O29P4-4
• Molecular Weight: 1322.74 g/mol
• Exact Mass: 1322.13
• IUPAC Name: 2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])OC4[C@@H](COP(=O)([O-])O[C@@H]3C2O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]4O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])OC4[C@@H](COP(=O)([O-])O[C@@H]3C2O)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H]4O)c(=O)[nH]1
• InChI: InChI=1S/C20H23N9O14P2.C19H23N7O15P2/c21-20-26-15-9(17(33)27-20)25-5-29(15)19-11(31)13-7(41-19)2-39-44(34,35)42-12-6(1-38-45(36,37)43-13)40-18(10(12)30)28-4-24-8-14(28)22-3-23-16(8)32;20-18-23-14-9(15(30)24-18)21-5-26(14)17-11(29)13-7(39-17)4-37-42(32,33)40-12-6(3-36-43(34,35)41-13)38-16(10(12)28)25-2-1-8(27)22-19(25)31/h3-7,10-13,18-19,30-31H,1-2H2,(H,34,35)(H,36,37)(H,22,23,32)(H3,21,26,27,33);1-2,5-7,10-13,16-17,28-29H,3-4H2,(H,32,33)(H,34,35)(H,22,27,31)(H3,20,23,24,30)/p-4/t6-,7-,10+,11?,12?,13+,18-,19-;6-,7-,10+,11?,12?,13+,16-,17-/m11/s1
• InChIKey: LGJIUXSYKOZKTB-ONYDMOPTSA-J
• XLogP: -8.37
• TPSA: 649.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 4
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.74
LogP ≤ 5	-8.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The IUPAC name of 2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione (CID 159343044) is 2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The canonical SMILES for 2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])OC4[C@@H](COP(=O)([O-])O[C@@H]3C2O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]4O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])OC4[C@@H](COP(=O)([O-])O[C@@H]3C2O)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H]4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The InChIKey is LGJIUXSYKOZKTB-ONYDMOPTSA-J. The full InChI is InChI=1S/C20H23N9O14P2.C19H23N7O15P2/c21-20-26-15-9(17(33)27-20)25-5-29(15)19-11(31)13-7(41-19)2-39-44(34,35)42-12-6(1-38-45(36,37)43-13)40-18(10(12)30)28-4-24-8-14(28)22-3-23-16(8)32;20-18-23-14-9(15(30)24-18)21-5-26(14)17-11(29)13-7(39-17)4-37-42(32,33)40-12-6(3-36-43(34,35)41-13)38-16(10(12)28)25-2-1-8(27)22-19(25)31/h3-7,10-13,18-19,30-31H,1-2H2,(H,34,35)(H,36,37)(H,22,23,32)(H3,21,26,27,33);1-2,5-7,10-13,16-17,28-29H,3-4H2,(H,32,33)(H,34,35)(H,22,27,31)(H3,20,23,24,30)/p-4/t6-,7-,10+,11?,12?,13+,18-,19-;6-,7-,10+,11?,12?,13+,16-,17-/m11/s1.

What are the key properties of 2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione has a molecular weight of 1322.74 g/mol, XLogP of -8.37, 4 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(6R,8R,10R,15R,17R,18S)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;1-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 159343044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).