2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one

C25H27N10O10P2+ — CID 174140560

About 2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one (PubChem CID 174140560) has the molecular formula C25H27N10O10P2+ and a molecular weight of 689.50 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one
• PubChem CID: 174140560
• Molecular Formula: C25H27N10O10P2+
• Molecular Weight: 689.50 g/mol
• Exact Mass: 689.14
• IUPAC Name: 2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2[C@H]3C[C@@]45CO[P+](=O)O[C@H]6[C@@H](O)[C@H](n7cnc8c(N)ncnc87)[C@H]7CC76COP(=O)(O)O[C@@H]2[C@]4(O)[C@@H]35)c(=O)[nH]1
• InChI: InChI=1S/C25H26N10O10P2/c26-18-10-19(29-5-28-18)35(6-30-10)13-9-2-23(9)3-43-47(40,41)45-16-12(34-7-31-11-20(34)32-22(27)33-21(11)37)8-1-24(15(8)25(16,24)38)4-42-46(39)44-17(23)14(13)36/h5-9,12-17,36,38H,1-4H2,(H5-,26,27,28,29,32,33,37,40,41)/p+1/t8-,9-,12-,13-,14+,15+,16+,17+,23?,24+,25-/m1/s1
• InChIKey: RPLPWJRVVHOUIT-CFKZGXRESA-O
• XLogP: -0.46
• TPSA: 290.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.50
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one (CID 174140560) is 2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2[C@H]3C[C@@]45CO[P+](=O)O[C@H]6[C@@H](O)[C@H](n7cnc8c(N)ncnc87)[C@H]7CC76COP(=O)(O)O[C@@H]2[C@]4(O)[C@@H]35)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one?

The InChIKey is RPLPWJRVVHOUIT-CFKZGXRESA-O. The full InChI is InChI=1S/C25H26N10O10P2/c26-18-10-19(29-5-28-18)35(6-30-10)13-9-2-23(9)3-43-47(40,41)45-16-12(34-7-31-11-20(34)32-22(27)33-21(11)37)8-1-24(15(8)25(16,24)38)4-42-46(39)44-17(23)14(13)36/h5-9,12-17,36,38H,1-4H2,(H5-,26,27,28,29,32,33,37,40,41)/p+1/t8-,9-,12-,13-,14+,15+,16+,17+,23?,24+,25-/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one has a molecular weight of 689.50 g/mol, XLogP of -0.46, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,7S,8R,9S,16S,17R,18S,19S,20S)-8-(6-aminopurin-9-yl)-7,14,20-trihydroxy-4,14-dioxo-3,5,13,15-tetraoxa-14λ5-phospha-4-phosphoniahexacyclo[16.2.1.01,19.06,11.09,11.016,20]henicosan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 174140560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).