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

C34H27N7O7 — CID 11354233

IUPAC2-[[2-naphthalen-2-yl-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(c3ccc4ccccc4c3)OC21
InChIInChI=1S/C34H27N7O7/c42-32(43)23-11-6-14-35-30(23)45-16-24-26-27(48-33(47-26)21-13-12-19-7-4-5-8-20(19)15-21)31(46-24)41-18-38-25-28(36-17-37-29(25)41)40-34(44)39-22-9-2-1-3-10-22/h1-15,17-18,24,26-27,31,33H,16H2,(H,42,43)(H2,36,37,39,40,44)
InChIKeyKSBUZSMKGKYRGC-UHFFFAOYSA-N
MW645.63 g/mol
LogP5.18
Rot. Bonds8

About 2-[[2-naphthalen-2-yl-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-naphthalen-2-yl-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 11354233) has the molecular formula C34H27N7O7 and a molecular weight of 645.63 g/mol. Its IUPAC name is 2-[[2-naphthalen-2-yl-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-naphthalen-2-yl-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 CID11354233
Molecular FormulaC34H27N7O7
Molecular Weight645.63 g/mol
Exact Mass645.20
IUPAC Name2-[[2-naphthalen-2-yl-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(c3ccc4ccccc4c3)OC21
InChIInChI=1S/C34H27N7O7/c42-32(43)23-11-6-14-35-30(23)45-16-24-26-27(48-33(47-26)21-13-12-19-7-4-5-8-20(19)15-21)31(46-24)41-18-38-25-28(36-17-37-29(25)41)40-34(44)39-22-9-2-1-3-10-22/h1-15,17-18,24,26-27,31,33H,16H2,(H,42,43)(H2,36,37,39,40,44)
InChIKeyKSBUZSMKGKYRGC-UHFFFAOYSA-N
XLogP5.18
TPSA171.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.63
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-naphthalen-2-yl-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-naphthalen-2-yl-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 11354233) is 2-[[2-naphthalen-2-yl-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-naphthalen-2-yl-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-naphthalen-2-yl-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(c3ccc4ccccc4c3)OC21.
What is the InChIKey of 2-[[2-naphthalen-2-yl-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 KSBUZSMKGKYRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N7O7/c42-32(43)23-11-6-14-35-30(23)45-16-24-26-27(48-33(47-26)21-13-12-19-7-4-5-8-20(19)15-21)31(46-24)41-18-38-25-28(36-17-37-29(25)41)40-34(44)39-22-9-2-1-3-10-22/h1-15,17-18,24,26-27,31,33H,16H2,(H,42,43)(H2,36,37,39,40,44).
What are the key properties of 2-[[2-naphthalen-2-yl-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-naphthalen-2-yl-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 645.63 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-naphthalen-2-yl-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 11354233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).