2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one

C44H48N20O30P4-4 — CID 159404330

About 2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one

2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one (PubChem CID 159404330) has the molecular formula C44H48N20O30P4-4 and a molecular weight of 1460.87 g/mol. Its IUPAC name is 2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one
• PubChem CID: 159404330
• Molecular Formula: C44H48N20O30P4-4
• Molecular Weight: 1460.87 g/mol
• Exact Mass: 1460.18
• IUPAC Name: 2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one
• SMILES: CC=Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@@H]4C(O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)([O-])OC3[C@@H]2O)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](n2c(CC(=O)O)nc3c(=O)[nH]c(N)nc32)[C@H]4O)c(=O)[nH]1
• InChI: InChI=1S/C22H26N10O16P2.C22H26N10O14P2/c23-21-27-15-9(17(37)29-21)25-4-31(15)19-11(35)13-5(45-19)2-43-50(41,42)48-14-6(3-44-49(39,40)47-13)46-20(12(14)36)32-7(1-8(33)34)26-10-16(32)28-22(24)30-18(10)38;1-2-24-22-28-16-10(18(36)30-22)26-6-32(16)20-12(34)14-8(44-20)4-42-47(37,38)45-13-7(3-41-48(39,40)46-14)43-19(11(13)33)31-5-25-9-15(31)27-21(23)29-17(9)35/h4-6,11-14,19-20,35-36H,1-3H2,(H,33,34)(H,39,40)(H,41,42)(H3,23,27,29,37)(H3,24,28,30,38);2,5-8,11-14,19-20,33-34H,3-4H2,1H3,(H,37,38)(H,39,40)(H,28,30,36)(H3,23,27,29,35)/p-4/t5-,6-,11?,12+,13+,14?,19-,20-;7-,8-,11?,12+,13+,14?,19-,20-/m11/s1
• InChIKey: LNTHBSKHFVMNDT-PGTWCYQGSA-J
• XLogP: -7.86
• TPSA: 734.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 45
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.87
LogP ≤ 5	-7.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one?

The IUPAC name of 2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one (CID 159404330) is 2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one.

What is the SMILES notation for 2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one?

The canonical SMILES for 2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one is CC=Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@@H]4C(O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)([O-])OC3[C@@H]2O)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](n2c(CC(=O)O)nc3c(=O)[nH]c(N)nc32)[C@H]4O)c(=O)[nH]1.

What is the InChIKey of 2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one?

The InChIKey is LNTHBSKHFVMNDT-PGTWCYQGSA-J. The full InChI is InChI=1S/C22H26N10O16P2.C22H26N10O14P2/c23-21-27-15-9(17(37)29-21)25-4-31(15)19-11(35)13-5(45-19)2-43-50(41,42)48-14-6(3-44-49(39,40)47-13)46-20(12(14)36)32-7(1-8(33)34)26-10-16(32)28-22(24)30-18(10)38;1-2-24-22-28-16-10(18(36)30-22)26-6-32(16)20-12(34)14-8(44-20)4-42-47(37,38)45-13-7(3-41-48(39,40)46-14)43-19(11(13)33)31-5-25-9-15(31)27-21(23)29-17(9)35/h4-6,11-14,19-20,35-36H,1-3H2,(H,33,34)(H,39,40)(H,41,42)(H3,23,27,29,37)(H3,24,28,30,38);2,5-8,11-14,19-20,33-34H,3-4H2,1H3,(H,37,38)(H,39,40)(H,28,30,36)(H3,23,27,29,35)/p-4/t5-,6-,11?,12+,13+,14?,19-,20-;7-,8-,11?,12+,13+,14?,19-,20-/m11/s1.

What are the key properties of 2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one?

2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one has a molecular weight of 1460.87 g/mol, XLogP of -7.86, 7 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-9-[(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]-6-oxo-1H-purin-8-yl]acetic acid;2-amino-9-[(6R,8R,10R,15R,17R,18S)-17-[2-(ethylideneamino)-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]-1H-purin-6-one is sourced from PubChem (CID 159404330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).