2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine)

C32H53N11O14P2 — CID 162651468

About 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine)

2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine) (PubChem CID 162651468) has the molecular formula C32H53N11O14P2 and a molecular weight of 877.79 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine).

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine)
• PubChem CID: 162651468
• Molecular Formula: C32H53N11O14P2
• Molecular Weight: 877.79 g/mol
• Exact Mass: 877.32
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine)
• SMILES: CCN(CC)CC.CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]cnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C20H23N9O14P2.2C6H15N/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;2*1-4-7(5-2)6-3/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);2*4-6H2,1-3H3/t6-,7-,10-,11-,12-,13-,18-,19-;;/m1../s1
• InChIKey: XIBZKKUCMHDXLN-DQNSRKNCSA-N
• XLogP: 0.07
• TPSA: 330.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.79
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine)?

The IUPAC name of 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine) (CID 162651468) is 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine).

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine)?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]cnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine)?

The InChIKey is XIBZKKUCMHDXLN-DQNSRKNCSA-N. The full InChI is InChI=1S/C20H23N9O14P2.2C6H15N/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;2*1-4-7(5-2)6-3/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);2*4-6H2,1-3H3/t6-,7-,10-,11-,12-,13-,18-,19-;;/m1../s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine)?

2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine) has a molecular weight of 877.79 g/mol, XLogP of 0.07, 8 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-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;bis(N,N-diethylethanamine) is sourced from PubChem (CID 162651468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).