2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C24H31N11O13P2 — CID 155052980

About 2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 155052980) has the molecular formula C24H31N11O13P2 and a molecular weight of 743.52 g/mol. Its IUPAC name is 2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 155052980
• Molecular Formula: C24H31N11O13P2
• Molecular Weight: 743.52 g/mol
• Exact Mass: 743.16
• IUPAC Name: 2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(N5CCOCC5)OC2C3O)OC(n2cnc3c(N)ncnc32)C4O)c(=O)[nH]1
• InChI: InChI=1S/C24H31N11O13P2/c25-18-12-19(28-7-27-18)34(8-29-12)22-15(37)16-11(46-22)6-43-49(39,33-1-3-42-4-2-33)47-17-14(36)10(5-44-50(40,41)48-16)45-23(17)35-9-30-13-20(35)31-24(26)32-21(13)38/h7-11,14-17,22-23,36-37H,1-6H2,(H,40,41)(H2,25,27,28)(H3,26,31,32,38)
• InChIKey: GTWMOORQETVGGV-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 321.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.52
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	6
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-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 155052980) is 2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(N5CCOCC5)OC2C3O)OC(n2cnc3c(N)ncnc32)C4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is GTWMOORQETVGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N11O13P2/c25-18-12-19(28-7-27-18)34(8-29-12)22-15(37)16-11(46-22)6-43-49(39,33-1-3-42-4-2-33)47-17-14(36)10(5-44-50(40,41)48-16)45-23(17)35-9-30-13-20(35)31-24(26)32-21(13)38/h7-11,14-17,22-23,36-37H,1-6H2,(H,40,41)(H2,25,27,28)(H3,26,31,32,38).

What are the key properties of 2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 743.52 g/mol, XLogP of -2.00, 3 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 155052980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).