2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid

C29H29N7O7 — CID 91170021

IUPAC2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC[C@]2(C(OC)c3ncccc3C(=O)O)O[C@@H](C=Cc3ccccc3)OC12
InChIInChI=1S/C29H29N7O7/c1-3-30-28(39)35-24-21-25(33-15-32-24)36(16-34-21)26-23-29(14-41-26,22(40-2)20-18(27(37)38)10-7-13-31-20)43-19(42-23)12-11-17-8-5-4-6-9-17/h4-13,15-16,19,22-23,26H,3,14H2,1-2H3,(H,37,38)(H2,30,32,33,35,39)/t19-,22?,23?,26?,29+/m0/s1
InChIKeyWVURUMJVKJCSLD-DKXGKSDESA-N
MW587.59 g/mol
LogP3.17
Rot. Bonds9

About 2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid

2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid (PubChem CID 91170021) has the molecular formula C29H29N7O7 and a molecular weight of 587.59 g/mol. Its IUPAC name is 2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid
PubChem CID91170021
Molecular FormulaC29H29N7O7
Molecular Weight587.59 g/mol
Exact Mass587.21
IUPAC Name2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC[C@]2(C(OC)c3ncccc3C(=O)O)O[C@@H](C=Cc3ccccc3)OC12
InChIInChI=1S/C29H29N7O7/c1-3-30-28(39)35-24-21-25(33-15-32-24)36(16-34-21)26-23-29(14-41-26,22(40-2)20-18(27(37)38)10-7-13-31-20)43-19(42-23)12-11-17-8-5-4-6-9-17/h4-13,15-16,19,22-23,26H,3,14H2,1-2H3,(H,37,38)(H2,30,32,33,35,39)/t19-,22?,23?,26?,29+/m0/s1
InChIKeyWVURUMJVKJCSLD-DKXGKSDESA-N
XLogP3.17
TPSA171.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[[(2R)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]benzoic acid
CID 59720340
2-[2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]propan-2-yl]benzoic acid
CID 11962345
2-[[(2S,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid
CID 89324074
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxybenzoic acid
CID 91198678
2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamoyl]benzoic acid
CID 68744573
ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 59658937
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methylbenzoic acid
CID 11962240
methyl 3-[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
CID 69330522
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-fluorobenzoic acid
CID 91571968
1-[9-[(2S,3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea
CID 170896661
1-[9-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea
CID 58992499
2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid
CID 143324447

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid (CID 91170021) is 2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC[C@]2(C(OC)c3ncccc3C(=O)O)O[C@@H](C=Cc3ccccc3)OC12.
What is the InChIKey of 2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid?
The InChIKey is WVURUMJVKJCSLD-DKXGKSDESA-N. The full InChI is InChI=1S/C29H29N7O7/c1-3-30-28(39)35-24-21-25(33-15-32-24)36(16-34-21)26-23-29(14-41-26,22(40-2)20-18(27(37)38)10-7-13-31-20)43-19(42-23)12-11-17-8-5-4-6-9-17/h4-13,15-16,19,22-23,26H,3,14H2,1-2H3,(H,37,38)(H2,30,32,33,35,39)/t19-,22?,23?,26?,29+/m0/s1.
What are the key properties of 2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid?
2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid has a molecular weight of 587.59 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 91170021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).