[(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate

C31H42FN9O11P2S — CID 155027177

About [(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate

[(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate (PubChem CID 155027177) has the molecular formula C31H42FN9O11P2S and a molecular weight of 829.74 g/mol. Its IUPAC name is [(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate
• PubChem CID: 155027177
• Molecular Formula: C31H42FN9O11P2S
• Molecular Weight: 829.74 g/mol
• Exact Mass: 829.22
• IUPAC Name: [(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate
• SMILES: COP1(=O)OCC2OC(C3C=Nc4c(N)ncnc4CC3)C(OP(=O)(SCOC(=O)C(C)(C)C)OC[C@H]3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2C
• InChI: InChI=1S/C31H42FN9O11P2S/c1-15-18-9-47-53(43,45-5)51-25-19(50-29(20(25)32)41-13-40-22-27(34)38-12-39-28(22)41)10-48-54(44,55-14-46-30(42)31(2,3)4)52-23(15)24(49-18)16-6-7-17-21(35-8-16)26(33)37-11-36-17/h8,11-13,15-16,18-20,23-25,29H,6-7,9-10,14H2,1-5H3,(H2,33,36,37)(H2,34,38,39)/t15?,16?,18?,19-,20?,23?,24?,25?,29?,53?,54?/m1/s1
• InChIKey: DKWMLWULDCJKRK-GYUBBWKYSA-N
• XLogP: 4.34
• TPSA: 258.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.74
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The IUPAC name of [(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate (CID 155027177) is [(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate is COP1(=O)OCC2OC(C3C=Nc4c(N)ncnc4CC3)C(OP(=O)(SCOC(=O)C(C)(C)C)OC[C@H]3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2C.

What is the InChIKey of [(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The InChIKey is DKWMLWULDCJKRK-GYUBBWKYSA-N. The full InChI is InChI=1S/C31H42FN9O11P2S/c1-15-18-9-47-53(43,45-5)51-25-19(50-29(20(25)32)41-13-40-22-27(34)38-12-39-28(22)41)10-48-54(44,55-14-46-30(42)31(2,3)4)52-23(15)24(49-18)16-6-7-17-21(35-8-16)26(33)37-11-36-17/h8,11-13,15-16,18-20,23-25,29H,6-7,9-10,14H2,1-5H3,(H2,33,36,37)(H2,34,38,39)/t15?,16?,18?,19-,20?,23?,24?,25?,29?,53?,54?/m1/s1.

What are the key properties of [(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate?

[(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate has a molecular weight of 829.74 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-17-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-methoxy-18-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 155027177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).