2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid

C26H24N8O7 — CID 11962629

IUPAC2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)Nc2ncccc2C(=O)O)C2O[C@H](c3ccccc3)OC21
InChIInChI=1S/C26H24N8O7/c1-2-27-26(38)33-20-15-21(30-11-29-20)34(12-31-15)23-18-16(40-25(41-18)13-7-4-3-5-8-13)17(39-23)22(35)32-19-14(24(36)37)9-6-10-28-19/h3-12,16-18,23,25H,2H2,1H3,(H,36,37)(H,28,32,35)(H2,27,29,30,33,38)/t16?,17?,18?,23?,25-/m0/s1
InChIKeyHPYXPFIPPHKNMX-HXPBADDVSA-N
MW560.53 g/mol
LogP2.08
Rot. Bonds7

About 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid

2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 11962629) has the molecular formula C26H24N8O7 and a molecular weight of 560.53 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID11962629
Molecular FormulaC26H24N8O7
Molecular Weight560.53 g/mol
Exact Mass560.18
IUPAC Name2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)Nc2ncccc2C(=O)O)C2O[C@H](c3ccccc3)OC21
InChIInChI=1S/C26H24N8O7/c1-2-27-26(38)33-20-15-21(30-11-29-20)34(12-31-15)23-18-16(40-25(41-18)13-7-4-3-5-8-13)17(39-23)22(35)32-19-14(24(36)37)9-6-10-28-19/h3-12,16-18,23,25H,2H2,1H3,(H,36,37)(H,28,32,35)(H2,27,29,30,33,38)/t16?,17?,18?,23?,25-/m0/s1
InChIKeyHPYXPFIPPHKNMX-HXPBADDVSA-N
XLogP2.08
TPSA191.71 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid (CID 11962629) is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)Nc2ncccc2C(=O)O)C2O[C@H](c3ccccc3)OC21.
What is the InChIKey of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is HPYXPFIPPHKNMX-HXPBADDVSA-N. The full InChI is InChI=1S/C26H24N8O7/c1-2-27-26(38)33-20-15-21(30-11-29-20)34(12-31-15)23-18-16(40-25(41-18)13-7-4-3-5-8-13)17(39-23)22(35)32-19-14(24(36)37)9-6-10-28-19/h3-12,16-18,23,25H,2H2,1H3,(H,36,37)(H,28,32,35)(H2,27,29,30,33,38)/t16?,17?,18?,23?,25-/m0/s1.
What are the key properties of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid?
2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 560.53 g/mol, XLogP of 2.08, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 11962629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).