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

C23H28N6O12P2 — CID 59812479

IUPAC3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CCC(=O)O)C2O[C@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C23H28N6O12P2/c1-2-24-23(32)28-19-16-20(26-11-25-19)29(12-27-16)21-18-17(39-22(40-18)13-6-4-3-5-7-13)14(38-21)10-37-43(35,36)41-42(33,34)9-8-15(30)31/h3-7,11-12,14,17-18,21-22H,2,8-10H2,1H3,(H,30,31)(H,33,34)(H,35,36)(H2,24,25,26,28,32)/t14-,17?,18+,21-,22+/m1/s1
InChIKeyUIYNOUYZCVPXEH-TYYSCFSLSA-N
MW642.45 g/mol
LogP2.14
Rot. Bonds12

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

3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid (PubChem CID 59812479) has the molecular formula C23H28N6O12P2 and a molecular weight of 642.45 g/mol. Its IUPAC name is 3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid
PubChem CID59812479
Molecular FormulaC23H28N6O12P2
Molecular Weight642.45 g/mol
Exact Mass642.12
IUPAC Name3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CCC(=O)O)C2O[C@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C23H28N6O12P2/c1-2-24-23(32)28-19-16-20(26-11-25-19)29(12-27-16)21-18-17(39-22(40-18)13-6-4-3-5-7-13)14(38-21)10-37-43(35,36)41-42(33,34)9-8-15(30)31/h3-7,11-12,14,17-18,21-22H,2,8-10H2,1H3,(H,30,31)(H,33,34)(H,35,36)(H2,24,25,26,28,32)/t14-,17?,18+,21-,22+/m1/s1
InChIKeyUIYNOUYZCVPXEH-TYYSCFSLSA-N
XLogP2.14
TPSA242.78 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.45
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid with MolForge

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Related Compounds

[[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
CID 16738878
[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate
CID 59812568
[[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate
CID 24769351
3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
CID 71160331
2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
CID 69302874
[(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate;[(3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate;[(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
CID 158742738
[(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
CID 59834250
2-[[[[(2S,3aS,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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylamino]acetic acid
CID 24769354
[(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 58735006
[[(4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
CID 89133402
3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid
CID 59812559
2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid
CID 59812746

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid (CID 59812479) is 3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CCC(=O)O)C2O[C@H](c3ccccc3)O[C@@H]21.
What is the InChIKey of 3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid?
The InChIKey is UIYNOUYZCVPXEH-TYYSCFSLSA-N. The full InChI is InChI=1S/C23H28N6O12P2/c1-2-24-23(32)28-19-16-20(26-11-25-19)29(12-27-16)21-18-17(39-22(40-18)13-6-4-3-5-7-13)14(38-21)10-37-43(35,36)41-42(33,34)9-8-15(30)31/h3-7,11-12,14,17-18,21-22H,2,8-10H2,1H3,(H,30,31)(H,33,34)(H,35,36)(H2,24,25,26,28,32)/t14-,17?,18+,21-,22+/m1/s1.
What are the key properties of 3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid?
3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid has a molecular weight of 642.45 g/mol, XLogP of 2.14, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 59812479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).