[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid

C23H36N5O14P — CID 46932495

IUPAC[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)C(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)C(C)C.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C19H30N5O8P.C4H6O6/c1-12(2)18(25)28-9-31-33(27,32-10-29-19(26)13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-1(3(7)8)2(6)4(9)10/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1-2,5-6H,(H,7,8)(H,9,10)/t14-;1-,2-/m11/s1
InChIKeyHAWRRPLDKCUUQC-UJHLBYSISA-N
MW637.54 g/mol
LogP0.19
Rot. Bonds16

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 46932495) has the molecular formula C23H36N5O14P and a molecular weight of 637.54 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID46932495
Molecular FormulaC23H36N5O14P
Molecular Weight637.54 g/mol
Exact Mass637.20
IUPAC Name[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)C(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)C(C)C.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C19H30N5O8P.C4H6O6/c1-12(2)18(25)28-9-31-33(27,32-10-29-19(26)13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-1(3(7)8)2(6)4(9)10/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1-2,5-6H,(H,7,8)(H,9,10)/t14-;1-,2-/m11/s1
InChIKeyHAWRRPLDKCUUQC-UJHLBYSISA-N
XLogP0.19
TPSA282.04 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.54
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate
CID 166551601
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
[[(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-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclopentanecarboxylate
CID 141131135
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate
CID 141131132
[[(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
2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate
CID 155533865
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[[(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
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 46932495) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid is CC(C)C(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)C(C)C.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is HAWRRPLDKCUUQC-UJHLBYSISA-N. The full InChI is InChI=1S/C19H30N5O8P.C4H6O6/c1-12(2)18(25)28-9-31-33(27,32-10-29-19(26)13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-1(3(7)8)2(6)4(9)10/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1-2,5-6H,(H,7,8)(H,9,10)/t14-;1-,2-/m11/s1.
What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid?
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 637.54 g/mol, XLogP of 0.19, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 46932495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).