2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one

C21H25N9O14P2 — CID 140899340

About 2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one

2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one (PubChem CID 140899340) has the molecular formula C21H25N9O14P2 and a molecular weight of 689.43 g/mol. Its IUPAC name is 2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one
• PubChem CID: 140899340
• Molecular Formula: C21H25N9O14P2
• Molecular Weight: 689.43 g/mol
• Exact Mass: 689.10
• IUPAC Name: 2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@]34CO[C@H]3[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc5c3NC=NC5O)[C@H](O)[C@@H]2OP(=O)(O)OC4)c(=O)[nH]1
• InChI: InChI=1S/C21H25N9O14P2/c22-20-27-15-9(17(33)28-20)26-6-30(15)19-12-13-21(42-19,2-38-13)3-40-46(36,37)43-11-7(1-39-45(34,35)44-12)41-18(10(11)31)29-5-25-8-14(29)23-4-24-16(8)32/h4-7,10-13,16,18-19,31-32H,1-3H2,(H,23,24)(H,34,35)(H,36,37)(H3,22,27,28,33)/t7-,10-,11-,12-,13+,16?,18-,19-,21-/m1/s1
• InChIKey: SKCDOMJDYIXNTC-GGEJEECCSA-N
• XLogP: -2.01
• TPSA: 311.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.43
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one (CID 140899340) is 2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@]34CO[C@H]3[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc5c3NC=NC5O)[C@H](O)[C@@H]2OP(=O)(O)OC4)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one?

The InChIKey is SKCDOMJDYIXNTC-GGEJEECCSA-N. The full InChI is InChI=1S/C21H25N9O14P2/c22-20-27-15-9(17(33)28-20)26-6-30(15)19-12-13-21(42-19,2-38-13)3-40-46(36,37)43-11-7(1-39-45(34,35)44-12)41-18(10(11)31)29-5-25-8-14(29)23-4-24-16(8)32/h4-7,10-13,16,18-19,31-32H,1-3H2,(H,23,24)(H,34,35)(H,36,37)(H3,22,27,28,33)/t7-,10-,11-,12-,13+,16?,18-,19-,21-/m1/s1.

What are the key properties of 2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one?

2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one has a molecular weight of 689.43 g/mol, XLogP of -2.01, 2 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6S,7R,8R,10R,15R,16S,20R)-4,7,13-trihydroxy-8-(6-hydroxy-3,6-dihydropurin-9-yl)-4,13-dioxo-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[13.3.2.01,16.06,10]icosan-20-yl]-1H-purin-6-one is sourced from PubChem (CID 140899340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).