[2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid

C23H34N5O16P — CID 118855450

IUPAC[2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid
SMILESCC(C)OC(=O)OCOP(=O)(O)OOC(CO[C@H](C)Cn1cnc2c(N)ncnc21)OC(=O)OC(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H30N5O12P.C4H4O4/c1-11(2)32-18(25)30-10-31-37(27,28)36-35-14(34-19(26)33-12(3)4)7-29-13(5)6-24-9-23-15-16(20)21-8-22-17(15)24;5-3(6)1-2-4(7)8/h8-9,11-14H,6-7,10H2,1-5H3,(H,27,28)(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,14?;/m1./s1
InChIKeyPZEBKNDJJOXZQX-QBFJSAGBSA-N
MW667.52 g/mol
LogP2.00
Rot. Bonds16

About [2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid

[2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid (PubChem CID 118855450) has the molecular formula C23H34N5O16P and a molecular weight of 667.52 g/mol. Its IUPAC name is [2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name[2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid
PubChem CID118855450
Molecular FormulaC23H34N5O16P
Molecular Weight667.52 g/mol
Exact Mass667.17
IUPAC Name[2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid
SMILESCC(C)OC(=O)OCOP(=O)(O)OOC(CO[C@H](C)Cn1cnc2c(N)ncnc21)OC(=O)OC(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H30N5O12P.C4H4O4/c1-11(2)32-18(25)30-10-31-37(27,28)36-35-14(34-19(26)33-12(3)4)7-29-13(5)6-24-9-23-15-16(20)21-8-22-17(15)24;5-3(6)1-2-4(7)8/h8-9,11-14H,6-7,10H2,1-5H3,(H,27,28)(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,14?;/m1./s1
InChIKeyPZEBKNDJJOXZQX-QBFJSAGBSA-N
XLogP2.00
TPSA289.50 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.52
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;bis((E)-but-2-enedioic acid)
CID 122656731
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(methoxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid
CID 71750817
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate
CID 126961732
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(propan-2-yloxymethoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123527008
5-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethoxycarbonyloxy]hexanoic acid
CID 167572237
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-(2-methoxyethoxy)-2,2-dimethylpropanoate
CID 91810835
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-(propan-2-yloxycarbonyloxymethoxy)oxaphosphiran-2-ium-3-yl]oxymethyl propan-2-yl carbonate
CID 163875827
(E)-but-2-enedioic acid;bis(propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)
CID 71492247
(E)-but-2-enedioic acid;propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 155433806
(E)-but-2-enedioic acid;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 68516365

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid?
The IUPAC name of [2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid (CID 118855450) is [2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid.
What is the SMILES notation for [2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid?
The canonical SMILES for [2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid is CC(C)OC(=O)OCOP(=O)(O)OOC(CO[C@H](C)Cn1cnc2c(N)ncnc21)OC(=O)OC(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of [2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid?
The InChIKey is PZEBKNDJJOXZQX-QBFJSAGBSA-N. The full InChI is InChI=1S/C19H30N5O12P.C4H4O4/c1-11(2)32-18(25)30-10-31-37(27,28)36-35-14(34-19(26)33-12(3)4)7-29-13(5)6-24-9-23-15-16(20)21-8-22-17(15)24;5-3(6)1-2-4(7)8/h8-9,11-14H,6-7,10H2,1-5H3,(H,27,28)(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,14?;/m1./s1.
What are the key properties of [2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid?
[2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid has a molecular weight of 667.52 g/mol, XLogP of 2.00, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-1-[hydroxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]peroxyethyl] propan-2-yl carbonate;(E)-but-2-enedioic acid is sourced from PubChem (CID 118855450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).