methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate

C21H24N5O9P — CID 118983214

IUPACmethyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COP1(=O)OC[C@H]2O[C@@H](n3cnc4c(OC)nc(N)nc43)[C@](C)(O)[C@@H]2O1
InChIInChI=1S/C21H24N5O9P/c1-21(28)15-13(34-19(21)26-10-23-14-16(26)24-20(22)25-17(14)30-2)9-33-36(29,35-15)32-8-11-6-4-5-7-12(11)18(27)31-3/h4-7,10,13,15,19,28H,8-9H2,1-3H3,(H2,22,24,25)/t13-,15-,19-,21-,36?/m1/s1
InChIKeyPFPAYCSPRXBLMR-WUANPBEASA-N
MW521.42 g/mol
LogP1.59
Rot. Bonds6

About methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate

methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate (PubChem CID 118983214) has the molecular formula C21H24N5O9P and a molecular weight of 521.42 g/mol. Its IUPAC name is methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate
PubChem CID118983214
Molecular FormulaC21H24N5O9P
Molecular Weight521.42 g/mol
Exact Mass521.13
IUPAC Namemethyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COP1(=O)OC[C@H]2O[C@@H](n3cnc4c(OC)nc(N)nc43)[C@](C)(O)[C@@H]2O1
InChIInChI=1S/C21H24N5O9P/c1-21(28)15-13(34-19(21)26-10-23-14-16(26)24-20(22)25-17(14)30-2)9-33-36(29,35-15)32-8-11-6-4-5-7-12(11)18(27)31-3/h4-7,10,13,15,19,28H,8-9H2,1-3H3,(H2,22,24,25)/t13-,15-,19-,21-,36?/m1/s1
InChIKeyPFPAYCSPRXBLMR-WUANPBEASA-N
XLogP1.59
TPSA179.37 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
CID 118983197
ethyl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate
CID 118983232
ethyl 2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-phenylacetate
CID 123286109
(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 158807539
S-[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate
CID 118983249
propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
CID 118983196
propan-2-yl 3-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;propan-2-yl 3-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;propan-2-yl 3-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate
CID 159168558
(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 118983187
9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
CID 71451504
S-[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate
CID 118983285
S-[2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate
CID 123910448
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate?
The IUPAC name of methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate (CID 118983214) is methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate is COC(=O)c1ccccc1COP1(=O)OC[C@H]2O[C@@H](n3cnc4c(OC)nc(N)nc43)[C@](C)(O)[C@@H]2O1.
What is the InChIKey of methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate?
The InChIKey is PFPAYCSPRXBLMR-WUANPBEASA-N. The full InChI is InChI=1S/C21H24N5O9P/c1-21(28)15-13(34-19(21)26-10-23-14-16(26)24-20(22)25-17(14)30-2)9-33-36(29,35-15)32-8-11-6-4-5-7-12(11)18(27)31-3/h4-7,10,13,15,19,28H,8-9H2,1-3H3,(H2,22,24,25)/t13-,15-,19-,21-,36?/m1/s1.
What are the key properties of methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate?
methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate has a molecular weight of 521.42 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 118983214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).