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

C29H29N7O7 — CID 69329938

IUPAC2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(OC)c2ncccc2C(=O)O)[C@H]2O[C@@H](C=Cc3ccccc3)OC12
InChIInChI=1S/C29H29N7O7/c1-3-30-29(39)35-25-20-26(33-14-32-25)36(15-34-20)27-24-23(41-18(42-24)12-11-16-8-5-4-6-9-16)22(43-27)21(40-2)19-17(28(37)38)10-7-13-31-19/h4-15,18,21-24,27H,3H2,1-2H3,(H,37,38)(H2,30,32,33,35,39)/t18-,21?,22?,23-,24?,27?/m1/s1
InChIKeySCEMYOBSBCVAON-CQCZOLRTSA-N
MW587.59 g/mol
LogP3.17
Rot. Bonds9

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

2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid (PubChem CID 69329938) has the molecular formula C29H29N7O7 and a molecular weight of 587.59 g/mol. Its IUPAC name is 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid
PubChem CID69329938
Molecular FormulaC29H29N7O7
Molecular Weight587.59 g/mol
Exact Mass587.21
IUPAC Name2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(OC)c2ncccc2C(=O)O)[C@H]2O[C@@H](C=Cc3ccccc3)OC12
InChIInChI=1S/C29H29N7O7/c1-3-30-29(39)35-25-20-26(33-14-32-25)36(15-34-20)27-24-23(41-18(42-24)12-11-16-8-5-4-6-9-16)22(43-27)21(40-2)19-17(28(37)38)10-7-13-31-19/h4-15,18,21-24,27H,3H2,1-2H3,(H,37,38)(H2,30,32,33,35,39)/t18-,21?,22?,23-,24?,27?/m1/s1
InChIKeySCEMYOBSBCVAON-CQCZOLRTSA-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-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid (CID 69329938) is 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(C(OC)c2ncccc2C(=O)O)[C@H]2O[C@@H](C=Cc3ccccc3)OC12.
What is the InChIKey of 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid?
The InChIKey is SCEMYOBSBCVAON-CQCZOLRTSA-N. The full InChI is InChI=1S/C29H29N7O7/c1-3-30-29(39)35-25-20-26(33-14-32-25)36(15-34-20)27-24-23(41-18(42-24)12-11-16-8-5-4-6-9-16)22(43-27)21(40-2)19-17(28(37)38)10-7-13-31-19/h4-15,18,21-24,27H,3H2,1-2H3,(H,37,38)(H2,30,32,33,35,39)/t18-,21?,22?,23-,24?,27?/m1/s1.
What are the key properties of 2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid?
2-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-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-[[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-methoxymethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 69329938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).