2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one

C23H28N10O12P2 — CID 174140121

About 2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one

2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one (PubChem CID 174140121) has the molecular formula C23H28N10O12P2 and a molecular weight of 698.48 g/mol. Its IUPAC name is 2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one
• PubChem CID: 174140121
• Molecular Formula: C23H28N10O12P2
• Molecular Weight: 698.48 g/mol
• Exact Mass: 698.14
• IUPAC Name: 2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)[C@H]5CCC54COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C23H28N10O12P2/c24-17-10-18(27-5-26-17)32(6-28-10)12-8-1-2-23(8)4-42-47(39,40)44-15-13(34)9(3-41-46(37,38)45-16(23)14(12)35)43-21(15)33-7-29-11-19(33)30-22(25)31-20(11)36/h5-9,12-16,21,34-35H,1-4H2,(H,37,38)(H,39,40)(H2,24,26,27)(H3,25,30,31,36)/t8-,9-,12-,13-,14+,15-,16+,21-,23?/m1/s1
• InChIKey: NXYIYTRRAZTBPQ-ZVOOHKLCSA-N
• XLogP: -1.29
• TPSA: 320.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.48
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one (CID 174140121) is 2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)[C@H]5CCC54COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one?

The InChIKey is NXYIYTRRAZTBPQ-ZVOOHKLCSA-N. The full InChI is InChI=1S/C23H28N10O12P2/c24-17-10-18(27-5-26-17)32(6-28-10)12-8-1-2-23(8)4-42-47(39,40)44-15-13(34)9(3-41-46(37,38)45-16(23)14(12)35)43-21(15)33-7-29-11-19(33)30-22(25)31-20(11)36/h5-9,12-16,21,34-35H,1-4H2,(H,37,38)(H,39,40)(H2,24,26,27)(H3,25,30,31,36)/t8-,9-,12-,13-,14+,15-,16+,21-,23?/m1/s1.

What are the key properties of 2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one?

2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one has a molecular weight of 698.48 g/mol, XLogP of -1.29, 2 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,9S,10R,11S,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-3,11,14,20-tetrahydroxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one is sourced from PubChem (CID 174140121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).