2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid

C24H27N6O9P — CID 91499432

About 2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid

2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid (PubChem CID 91499432) has the molecular formula C24H27N6O9P and a molecular weight of 574.49 g/mol. Its IUPAC name is 2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid
• PubChem CID: 91499432
• Molecular Formula: C24H27N6O9P
• Molecular Weight: 574.49 g/mol
• Exact Mass: 574.16
• IUPAC Name: 2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CC(=O)O)C2O[C@H](C=Cc3ccccc3)O[C@@H]21
• InChI: InChI=1S/C24H27N6O9P/c1-2-25-24(33)29-21-18-22(27-12-26-21)30(13-28-18)23-20-19(15(37-23)10-36-40(34,35)11-16(31)32)38-17(39-20)9-8-14-6-4-3-5-7-14/h3-9,12-13,15,17,19-20,23H,2,10-11H2,1H3,(H,31,32)(H,34,35)(H2,25,26,27,29,33)/t15-,17+,19?,20+,23-/m1/s1
• InChIKey: TYXLIHJCJPBUKS-GURBSPFZSA-N
• XLogP: 1.98
• TPSA: 196.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.49
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid?

The IUPAC name of 2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid (CID 91499432) is 2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid.

What is the SMILES notation for 2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid?

The canonical SMILES for 2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CC(=O)O)C2O[C@H](C=Cc3ccccc3)O[C@@H]21.

What is the InChIKey of 2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid?

The InChIKey is TYXLIHJCJPBUKS-GURBSPFZSA-N. The full InChI is InChI=1S/C24H27N6O9P/c1-2-25-24(33)29-21-18-22(27-12-26-21)30(13-28-18)23-20-19(15(37-23)10-36-40(34,35)11-16(31)32)38-17(39-20)9-8-14-6-4-3-5-7-14/h3-9,12-13,15,17,19-20,23H,2,10-11H2,1H3,(H,31,32)(H,34,35)(H2,25,26,27,29,33)/t15-,17+,19?,20+,23-/m1/s1.

What are the key properties of 2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid?

2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid has a molecular weight of 574.49 g/mol, XLogP of 1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]acetic acid is sourced from PubChem (CID 91499432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).