(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate

C23H26ClN5O9 — CID 166754287

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate (PubChem CID 166754287) has the molecular formula C23H26ClN5O9 and a molecular weight of 551.94 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate.

Molecular Properties

• Compound Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate
• PubChem CID: 166754287
• Molecular Formula: C23H26ClN5O9
• Molecular Weight: 551.94 g/mol
• Exact Mass: 551.14
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate
• SMILES: C#CC(CO)(CCn1cnc2c(NC(=O)OC(C)(C)CC(=O)OCc3oc(=O)oc3C)nc(Cl)nc21)OC
• InChI: InChI=1S/C23H26ClN5O9/c1-6-23(11-30,34-5)7-8-29-12-25-16-17(26-19(24)28-18(16)29)27-20(32)38-22(3,4)9-15(31)35-10-14-13(2)36-21(33)37-14/h1,12,30H,7-11H2,2-5H3,(H,26,27,28,32)
• InChIKey: GMVNVFZZYYHOBS-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 181.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.94
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate?

The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate (CID 166754287) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate.

What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate?

The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate is C#CC(CO)(CCn1cnc2c(NC(=O)OC(C)(C)CC(=O)OCc3oc(=O)oc3C)nc(Cl)nc21)OC.

What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate?

The InChIKey is GMVNVFZZYYHOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O9/c1-6-23(11-30,34-5)7-8-29-12-25-16-17(26-19(24)28-18(16)29)27-20(32)38-22(3,4)9-15(31)35-10-14-13(2)36-21(33)37-14/h1,12,30H,7-11H2,2-5H3,(H,26,27,28,32).

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate?

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate has a molecular weight of 551.94 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[2-chloro-9-[3-(hydroxymethyl)-3-methoxypent-4-ynyl]purin-6-yl]carbamoyloxy]-3-methylbutanoate is sourced from PubChem (CID 166754287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).