9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one

C25H29N9O13P2 — CID 157287710

About 9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one

9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one (PubChem CID 157287710) has the molecular formula C25H29N9O13P2 and a molecular weight of 725.50 g/mol. Its IUPAC name is 9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 157287710
• Molecular Formula: C25H29N9O13P2
• Molecular Weight: 725.50 g/mol
• Exact Mass: 725.14
• IUPAC Name: 9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
• SMILES: CCOC1[C@H]2COP(=O)(O)O[C@@H]3C(O)[C@H](n4cnc5c4ncn4ccnc54)O[C@@H]3COP(=O)(O)O[C@@H]1[C@H](n1cnc3c(=O)[nH]c(C)nc31)O2
• InChI: InChI=1S/C25H29N9O13P2/c1-3-41-18-13-7-43-48(37,38)46-17-12(44-24(16(17)35)33-9-27-14-20-26-4-5-32(20)8-29-21(14)33)6-42-49(39,40)47-19(18)25(45-13)34-10-28-15-22(34)30-11(2)31-23(15)36/h4-5,8-10,12-13,16-19,24-25,35H,3,6-7H2,1-2H3,(H,37,38)(H,39,40)(H,30,31,36)/t12-,13-,16?,17+,18?,19+,24-,25-/m1/s1
• InChIKey: YVPSAPSWSDGJKA-OZNPTNLZSA-N
• XLogP: 0.10
• TPSA: 271.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.50
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	4
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 9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one (CID 157287710) is 9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one is CCOC1[C@H]2COP(=O)(O)O[C@@H]3C(O)[C@H](n4cnc5c4ncn4ccnc54)O[C@@H]3COP(=O)(O)O[C@@H]1[C@H](n1cnc3c(=O)[nH]c(C)nc31)O2.

What is the InChIKey of 9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The InChIKey is YVPSAPSWSDGJKA-OZNPTNLZSA-N. The full InChI is InChI=1S/C25H29N9O13P2/c1-3-41-18-13-7-43-48(37,38)46-17-12(44-24(16(17)35)33-9-27-14-20-26-4-5-32(20)8-29-21(14)33)6-42-49(39,40)47-19(18)25(45-13)34-10-28-15-22(34)30-11(2)31-23(15)36/h4-5,8-10,12-13,16-19,24-25,35H,3,6-7H2,1-2H3,(H,37,38)(H,39,40)(H,30,31,36)/t12-,13-,16?,17+,18?,19+,24-,25-/m1/s1.

What are the key properties of 9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one has a molecular weight of 725.50 g/mol, XLogP of 0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,6R,8R,10R,15R,17R)-18-ethoxy-3,9,12-trihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 157287710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).