2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one

C21H24N9O11P — CID 137123307

About 2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one

2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one (PubChem CID 137123307) has the molecular formula C21H24N9O11P and a molecular weight of 609.45 g/mol. Its IUPAC name is 2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
• PubChem CID: 137123307
• Molecular Formula: C21H24N9O11P
• Molecular Weight: 609.45 g/mol
• Exact Mass: 609.13
• IUPAC Name: 2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2C2OC3OCOC4C(COP(=O)(O)OC2C3O)OC(n2ccc3c(N)ncnc32)C4O)c(=O)[nH]1
• InChI: InChI=1S/C21H24N9O11P/c22-14-7-1-2-29(15(7)25-4-24-14)18-10(31)12-8(39-18)3-38-42(34,35)41-13-11(32)20(37-6-36-12)40-19(13)30-5-26-9-16(30)27-21(23)28-17(9)33/h1-2,4-5,8,10-13,18-20,31-32H,3,6H2,(H,34,35)(H2,22,24,25)(H3,23,27,28,33)
• InChIKey: YLZIGXIZLYPMHM-UHFFFAOYSA-N
• XLogP: -1.92
• TPSA: 279.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.45
LogP ≤ 5	-1.92
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-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one (CID 137123307) is 2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC3OCOC4C(COP(=O)(O)OC2C3O)OC(n2ccc3c(N)ncnc32)C4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The InChIKey is YLZIGXIZLYPMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N9O11P/c22-14-7-1-2-29(15(7)25-4-24-14)18-10(31)12-8(39-18)3-38-42(34,35)41-13-11(32)20(37-6-36-12)40-19(13)30-5-26-9-16(30)27-21(23)28-17(9)33/h1-2,4-5,8,10-13,18-20,31-32H,3,6H2,(H,34,35)(H2,22,24,25)(H3,23,27,28,33).

What are the key properties of 2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one has a molecular weight of 609.45 g/mol, XLogP of -1.92, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6,12,17-trihydroxy-12-oxo-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one is sourced from PubChem (CID 137123307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).