disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate

C24H27N6Na2O6P — CID 58730451

IUPACdisodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate
SMILESCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])C2C[C@H](/C=C/c3ccccc3)C[C@@H]21.[Na+].[Na+]
InChIInChI=1S/C24H29N6O6P.2Na/c1-2-25-24(31)29-21-20-22(27-13-26-21)30(14-28-20)23-18-11-16(9-8-15-6-4-3-5-7-15)10-17(18)19(36-23)12-35-37(32,33)34;;/h3-9,13-14,16-19,23H,2,10-12H2,1H3,(H2,32,33,34)(H2,25,26,27,29,31);;/q;2*+1/p-2/b9-8+;;/t16-,17?,18-,19+,23+;;/m0../s1
InChIKeyOGECOPZXHGSSIE-XMFWGNEMSA-L
MW572.47 g/mol
LogP-3.93
Rot. Bonds8

About disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate

disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate (PubChem CID 58730451) has the molecular formula C24H27N6Na2O6P and a molecular weight of 572.47 g/mol. Its IUPAC name is disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate
PubChem CID58730451
Molecular FormulaC24H27N6Na2O6P
Molecular Weight572.47 g/mol
Exact Mass572.15
IUPAC Namedisodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate
SMILESCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])C2C[C@H](/C=C/c3ccccc3)C[C@@H]21.[Na+].[Na+]
InChIInChI=1S/C24H29N6O6P.2Na/c1-2-25-24(31)29-21-20-22(27-13-26-21)30(14-28-20)23-18-11-16(9-8-15-6-4-3-5-7-15)10-17(18)19(36-23)12-35-37(32,33)34;;/h3-9,13-14,16-19,23H,2,10-12H2,1H3,(H2,32,33,34)(H2,25,26,27,29,31);;/q;2*+1/p-2/b9-8+;;/t16-,17?,18-,19+,23+;;/m0../s1
InChIKeyOGECOPZXHGSSIE-XMFWGNEMSA-L
XLogP-3.93
TPSA166.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.47
LogP ≤ 5-3.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate with MolForge

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Related Compounds

[[(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
[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 90789598
[(2S,3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 11273179
[[(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-oxidophosphoryl]oxy-(carboxymethyl)phosphinate
CID 24769406
[[(2S,3aS,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-oxidophosphoryl]oxy-benzylphosphinate
CID 59812480
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
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
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
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
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
[[(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-oxidophosphoryl]oxy-methylphosphinate;[[(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-oxidophosphoryl]oxy-methylphosphinate;[[(2S,3aS,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-oxidophosphoryl]oxy-methylphosphinate
CID 160674742

Frequently Asked Questions

What is the IUPAC name of disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate?
The IUPAC name of disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate (CID 58730451) is disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate.
What is the SMILES notation for disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate?
The canonical SMILES for disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])C2C[C@H](/C=C/c3ccccc3)C[C@@H]21.[Na+].[Na+].
What is the InChIKey of disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate?
The InChIKey is OGECOPZXHGSSIE-XMFWGNEMSA-L. The full InChI is InChI=1S/C24H29N6O6P.2Na/c1-2-25-24(31)29-21-20-22(27-13-26-21)30(14-28-20)23-18-11-16(9-8-15-6-4-3-5-7-15)10-17(18)19(36-23)12-35-37(32,33)34;;/h3-9,13-14,16-19,23H,2,10-12H2,1H3,(H2,32,33,34)(H2,25,26,27,29,31);;/q;2*+1/p-2/b9-8+;;/t16-,17?,18-,19+,23+;;/m0../s1.
What are the key properties of disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate?
disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate has a molecular weight of 572.47 g/mol, XLogP of -3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(1S,3R,3aS,5S)-3-[6-(ethylcarbamoylamino)purin-9-yl]-5-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-yl]methyl phosphate is sourced from PubChem (CID 58730451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).