2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid

C30H25N7O7 — CID 11319342

IUPAC2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccccc3)OC21
InChIInChI=1S/C30H25N7O7/c38-28(39)19-12-7-13-31-26(19)41-14-20-22-23(44-29(43-22)17-8-3-1-4-9-17)27(42-20)37-16-34-21-24(32-15-33-25(21)37)36-30(40)35-18-10-5-2-6-11-18/h1-13,15-16,20,22-23,27,29H,14H2,(H,38,39)(H2,32,33,35,36,40)
InChIKeyANSLKVYXXIAOBI-UHFFFAOYSA-N
MW595.57 g/mol
LogP4.02
Rot. Bonds8

About 2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid

2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 11319342) has the molecular formula C30H25N7O7 and a molecular weight of 595.57 g/mol. Its IUPAC name is 2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID11319342
Molecular FormulaC30H25N7O7
Molecular Weight595.57 g/mol
Exact Mass595.18
IUPAC Name2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccccc3)OC21
InChIInChI=1S/C30H25N7O7/c38-28(39)19-12-7-13-31-26(19)41-14-20-22-23(44-29(43-22)17-8-3-1-4-9-17)27(42-20)37-16-34-21-24(32-15-33-25(21)37)36-30(40)35-18-10-5-2-6-11-18/h1-13,15-16,20,22-23,27,29H,14H2,(H,38,39)(H2,32,33,35,36,40)
InChIKeyANSLKVYXXIAOBI-UHFFFAOYSA-N
XLogP4.02
TPSA171.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (CID 11319342) is 2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is O=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccccc3)OC21.
What is the InChIKey of 2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is ANSLKVYXXIAOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O7/c38-28(39)19-12-7-13-31-26(19)41-14-20-22-23(44-29(43-22)17-8-3-1-4-9-17)27(42-20)37-16-34-21-24(32-15-33-25(21)37)36-30(40)35-18-10-5-2-6-11-18/h1-13,15-16,20,22-23,27,29H,14H2,(H,38,39)(H2,32,33,35,36,40).
What are the key properties of 2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 595.57 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-phenyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 11319342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).