2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid

C32H27N7O7 — CID 11387985

IUPAC2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC3(Cc4ccccc4C3)OC21
InChIInChI=1S/C32H27N7O7/c40-30(41)21-11-6-12-33-28(21)43-15-22-24-25(46-32(45-24)13-18-7-4-5-8-19(18)14-32)29(44-22)39-17-36-23-26(34-16-35-27(23)39)38-31(42)37-20-9-2-1-3-10-20/h1-12,16-17,22,24-25,29H,13-15H2,(H,40,41)(H2,34,35,37,38,42)
InChIKeyNYXYRGULOLPZGJ-UHFFFAOYSA-N
MW621.61 g/mol
LogP3.82
Rot. Bonds7

About 2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid

2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 11387985) has the molecular formula C32H27N7O7 and a molecular weight of 621.61 g/mol. Its IUPAC name is 2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID11387985
Molecular FormulaC32H27N7O7
Molecular Weight621.61 g/mol
Exact Mass621.20
IUPAC Name2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC3(Cc4ccccc4C3)OC21
InChIInChI=1S/C32H27N7O7/c40-30(41)21-11-6-12-33-28(21)43-15-22-24-25(46-32(45-24)13-18-7-4-5-8-19(18)14-32)29(44-22)39-17-36-23-26(34-16-35-27(23)39)38-31(42)37-20-9-2-1-3-10-20/h1-12,16-17,22,24-25,29H,13-15H2,(H,40,41)(H2,34,35,37,38,42)
InChIKeyNYXYRGULOLPZGJ-UHFFFAOYSA-N
XLogP3.82
TPSA171.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.61
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid (CID 11387985) is 2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid is O=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC3(Cc4ccccc4C3)OC21.
What is the InChIKey of 2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is NYXYRGULOLPZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O7/c40-30(41)21-11-6-12-33-28(21)43-15-22-24-25(46-32(45-24)13-18-7-4-5-8-19(18)14-32)29(44-22)39-17-36-23-26(34-16-35-27(23)39)38-31(42)37-20-9-2-1-3-10-20/h1-12,16-17,22,24-25,29H,13-15H2,(H,40,41)(H2,34,35,37,38,42).
What are the key properties of 2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid?
2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 621.61 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4'-[6-(phenylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 11387985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).