propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate

C36H46F2N8O14P2 — CID 90128597

IUPACpropan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(Oc3cccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]4C[C@@H](n5ccc(=O)[nH]c5=O)[C@](C)(F)[C@@H]4O)c3)O[C@H]2[C@@]1(C)F
InChIInChI=1S/C36H46F2N8O14P2/c1-7-53-30-26-29(42-33(39)43-30)46(17-40-26)32-36(6,38)28-23(57-32)16-55-62(52,60-28)59-22-10-8-9-21(14-22)58-61(51,44-19(4)31(49)56-18(2)3)54-15-20-13-24(35(5,37)27(20)48)45-12-11-25(47)41-34(45)50/h8-12,14,17-20,23-24,27-28,32,48H,7,13,15-16H2,1-6H3,(H,44,51)(H2,39,42,43)(H,41,47,50)/t19-,20+,23+,24+,27+,28+,32+,35-,36+,61?,62?/m0/s1
InChIKeyZYQLJACVJUDBRB-LEUZIZTNSA-N
MW914.75 g/mol
LogP3.67
Rot. Bonds15

About propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate (PubChem CID 90128597) has the molecular formula C36H46F2N8O14P2 and a molecular weight of 914.75 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate
PubChem CID90128597
Molecular FormulaC36H46F2N8O14P2
Molecular Weight914.75 g/mol
Exact Mass914.26
IUPAC Namepropan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(Oc3cccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]4C[C@@H](n5ccc(=O)[nH]c5=O)[C@](C)(F)[C@@H]4O)c3)O[C@H]2[C@@]1(C)F
InChIInChI=1S/C36H46F2N8O14P2/c1-7-53-30-26-29(42-33(39)43-30)46(17-40-26)32-36(6,38)28-23(57-32)16-55-62(52,60-28)59-22-10-8-9-21(14-22)58-61(51,44-19(4)31(49)56-18(2)3)54-15-20-13-24(35(5,37)27(20)48)45-12-11-25(47)41-34(45)50/h8-12,14,17-20,23-24,27-28,32,48H,7,13,15-16H2,1-6H3,(H,44,51)(H2,39,42,43)(H,41,47,50)/t19-,20+,23+,24+,27+,28+,32+,35-,36+,61?,62?/m0/s1
InChIKeyZYQLJACVJUDBRB-LEUZIZTNSA-N
XLogP3.67
TPSA281.79 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.75
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate (CID 90128597) is propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(Oc3cccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]4C[C@@H](n5ccc(=O)[nH]c5=O)[C@](C)(F)[C@@H]4O)c3)O[C@H]2[C@@]1(C)F.
What is the InChIKey of propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate?
The InChIKey is ZYQLJACVJUDBRB-LEUZIZTNSA-N. The full InChI is InChI=1S/C36H46F2N8O14P2/c1-7-53-30-26-29(42-33(39)43-30)46(17-40-26)32-36(6,38)28-23(57-32)16-55-62(52,60-28)59-22-10-8-9-21(14-22)58-61(51,44-19(4)31(49)56-18(2)3)54-15-20-13-24(35(5,37)27(20)48)45-12-11-25(47)41-34(45)50/h8-12,14,17-20,23-24,27-28,32,48H,7,13,15-16H2,1-6H3,(H,44,51)(H2,39,42,43)(H,41,47,50)/t19-,20+,23+,24+,27+,28+,32+,35-,36+,61?,62?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 914.75 g/mol, XLogP of 3.67, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[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]phenoxy]-[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-hydroxy-3-methylcyclopentyl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 90128597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).