propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate

C18H27FN6O7P+ — CID 90189058

IUPACpropan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P+](O)(NCC(=O)OC(C)C)O[C@H]2[C@@]1(C)F
InChIInChI=1S/C18H27FN6O7P/c1-5-28-15-12-14(23-17(20)24-15)25(8-21-12)16-18(4,19)13-10(31-16)7-29-33(27,32-13)22-6-11(26)30-9(2)3/h8-10,13,16,22,27H,5-7H2,1-4H3,(H2,20,23,24)/q+1/t10-,13-,16-,18-,33?/m1/s1
InChIKeyYJFGBKSGRVSARN-KXUUPDONSA-N
MW489.42 g/mol
LogP1.06
Rot. Bonds7

About propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate

propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate (PubChem CID 90189058) has the molecular formula C18H27FN6O7P+ and a molecular weight of 489.42 g/mol. Its IUPAC name is propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate
PubChem CID90189058
Molecular FormulaC18H27FN6O7P+
Molecular Weight489.42 g/mol
Exact Mass489.17
IUPAC Namepropan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P+](O)(NCC(=O)OC(C)C)O[C@H]2[C@@]1(C)F
InChIInChI=1S/C18H27FN6O7P/c1-5-28-15-12-14(23-17(20)24-15)25(8-21-12)16-18(4,19)13-10(31-16)7-29-33(27,32-13)22-6-11(26)30-9(2)3/h8-10,13,16,22,27H,5-7H2,1-4H3,(H2,20,23,24)/q+1/t10-,13-,16-,18-,33?/m1/s1
InChIKeyYJFGBKSGRVSARN-KXUUPDONSA-N
XLogP1.06
TPSA165.10 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate with MolForge

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Related Compounds

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
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
[(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
ethyl 3-[[(2R,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]oxy]propanoate;ethyl 3-[[(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]oxy]propanoate;ethyl 3-[[(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]oxy]propanoate
CID 159138338
ethyl 3-[[(2R,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]oxy]propanoate
CID 118983149
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
ethyl N-[(2S)-1-[[(2R,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]oxy]propan-2-yl]carbamate
CID 118983162
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate (CID 90189058) is propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P+](O)(NCC(=O)OC(C)C)O[C@H]2[C@@]1(C)F.
What is the InChIKey of propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate?
The InChIKey is YJFGBKSGRVSARN-KXUUPDONSA-N. The full InChI is InChI=1S/C18H27FN6O7P/c1-5-28-15-12-14(23-17(20)24-15)25(8-21-12)16-18(4,19)13-10(31-16)7-29-33(27,32-13)22-6-11(26)30-9(2)3/h8-10,13,16,22,27H,5-7H2,1-4H3,(H2,20,23,24)/q+1/t10-,13-,16-,18-,33?/m1/s1.
What are the key properties of propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate?
propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate has a molecular weight of 489.42 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-2-hydroxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]amino]acetate is sourced from PubChem (CID 90189058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).