[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate

C23H36ClN6O7P — CID 123752513

IUPAC[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(NC(COC(=O)C(C)C)C(C)(C)C)O[C@H]2[C@@]1(C)Cl
InChIInChI=1S/C23H36ClN6O7P/c1-8-33-18-15-17(27-21(25)28-18)30(11-26-15)20-23(7,24)16-13(36-20)9-35-38(32,37-16)29-14(22(4,5)6)10-34-19(31)12(2)3/h11-14,16,20H,8-10H2,1-7H3,(H,29,32)(H2,25,27,28)/t13-,14?,16-,20-,23-,38-/m1/s1
InChIKeyBDFZDKYYZUGCOQ-BWAZEHMBSA-N
MW575.00 g/mol
LogP3.43
Rot. Bonds8

About [2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate

[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate (PubChem CID 123752513) has the molecular formula C23H36ClN6O7P and a molecular weight of 575.00 g/mol. Its IUPAC name is [2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate
PubChem CID123752513
Molecular FormulaC23H36ClN6O7P
Molecular Weight575.00 g/mol
Exact Mass574.21
IUPAC Name[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(NC(COC(=O)C(C)C)C(C)(C)C)O[C@H]2[C@@]1(C)Cl
InChIInChI=1S/C23H36ClN6O7P/c1-8-33-18-15-17(27-21(25)28-18)30(11-26-15)20-23(7,24)16-13(36-20)9-35-38(32,37-16)29-14(22(4,5)6)10-34-19(31)12(2)3/h11-14,16,20H,8-10H2,1-7H3,(H,29,32)(H2,25,27,28)/t13-,14?,16-,20-,23-,38-/m1/s1
InChIKeyBDFZDKYYZUGCOQ-BWAZEHMBSA-N
XLogP3.43
TPSA161.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.00
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate with MolForge

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Related Compounds

[(2S)-2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutyl] 2-methylpropanoate
CID 118966225
[(2S)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]butyl] 2-methylpropanoate
CID 118311530
2-methylpropyl (2R)-2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 72548500
2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3-methylbutanoic acid
CID 90285110
methyl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 90284789
S-[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 118966204
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-methyloxolan-2-yl]methoxy-N-[(2R)-3,3-dimethyl-1-(2-methylpropanoyloxy)butan-2-yl]phosphonamidic acid
CID 134425142
(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
9-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 118126180
9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 90300005
9-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 45102284
9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 118125730

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate?
The IUPAC name of [2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate (CID 123752513) is [2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate.
What is the SMILES notation for [2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate?
The canonical SMILES for [2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(NC(COC(=O)C(C)C)C(C)(C)C)O[C@H]2[C@@]1(C)Cl.
What is the InChIKey of [2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate?
The InChIKey is BDFZDKYYZUGCOQ-BWAZEHMBSA-N. The full InChI is InChI=1S/C23H36ClN6O7P/c1-8-33-18-15-17(27-21(25)28-18)30(11-26-15)20-23(7,24)16-13(36-20)9-35-38(32,37-16)29-14(22(4,5)6)10-34-19(31)12(2)3/h11-14,16,20H,8-10H2,1-7H3,(H,29,32)(H2,25,27,28)/t13-,14?,16-,20-,23-,38-/m1/s1.
What are the key properties of [2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate?
[2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate has a molecular weight of 575.00 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]-3,3-dimethylbutyl] 2-methylpropanoate is sourced from PubChem (CID 123752513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).