9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate

C35H45N5O7S — CID 118258686

IUPAC9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate
SMILESCCCCOC[C@@]1(CNC(=S)NC(=O)OCC2c3ccccc3-c3ccccc32)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](N)C1OCCCC
InChIInChI=1S/C35H45N5O7S/c1-4-6-16-44-21-35(29(45-17-7-5-2)28(36)31(47-35)40-18-22(3)30(41)38-33(40)42)20-37-32(48)39-34(43)46-19-27-25-14-10-8-12-23(25)24-13-9-11-15-26(24)27/h8-15,18,27-29,31H,4-7,16-17,19-21,36H2,1-3H3,(H,38,41,42)(H2,37,39,43,48)/t28-,29?,31+,35+/m0/s1
InChIKeyDYCIBVJTGFDJSU-HUVIJTKQSA-N
MW679.84 g/mol
LogP3.86
Rot. Bonds14

About 9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate

9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate (PubChem CID 118258686) has the molecular formula C35H45N5O7S and a molecular weight of 679.84 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate
PubChem CID118258686
Molecular FormulaC35H45N5O7S
Molecular Weight679.84 g/mol
Exact Mass679.30
IUPAC Name9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate
SMILESCCCCOC[C@@]1(CNC(=S)NC(=O)OCC2c3ccccc3-c3ccccc32)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](N)C1OCCCC
InChIInChI=1S/C35H45N5O7S/c1-4-6-16-44-21-35(29(45-17-7-5-2)28(36)31(47-35)40-18-22(3)30(41)38-33(40)42)20-37-32(48)39-34(43)46-19-27-25-14-10-8-12-23(25)24-13-9-11-15-26(24)27/h8-15,18,27-29,31H,4-7,16-17,19-21,36H2,1-3H3,(H,38,41,42)(H2,37,39,43,48)/t28-,29?,31+,35+/m0/s1
InChIKeyDYCIBVJTGFDJSU-HUVIJTKQSA-N
XLogP3.86
TPSA158.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.84
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]propyl]carbamate
CID 11478387
(3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 101249158
(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 46898630
1-[(1S,3R)-7-butoxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495451
2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid
CID 102390121
6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 101017481
S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate
CID 10940958
(2R,5R)-4-hydroxy-N-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 163858367
(2R,3S,4R,5R)-4-amino-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 71530009
tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate
CID 170367360
tert-butyl N-[6-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)hexyl]carbamate
CID 170367359
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate (CID 118258686) is 9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate is CCCCOC[C@@]1(CNC(=S)NC(=O)OCC2c3ccccc3-c3ccccc32)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](N)C1OCCCC.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate?
The InChIKey is DYCIBVJTGFDJSU-HUVIJTKQSA-N. The full InChI is InChI=1S/C35H45N5O7S/c1-4-6-16-44-21-35(29(45-17-7-5-2)28(36)31(47-35)40-18-22(3)30(41)38-33(40)42)20-37-32(48)39-34(43)46-19-27-25-14-10-8-12-23(25)24-13-9-11-15-26(24)27/h8-15,18,27-29,31H,4-7,16-17,19-21,36H2,1-3H3,(H,38,41,42)(H2,37,39,43,48)/t28-,29?,31+,35+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate?
9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate has a molecular weight of 679.84 g/mol, XLogP of 3.86, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[(2R,4S,5R)-4-amino-3-butoxy-2-(butoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioyl]carbamate is sourced from PubChem (CID 118258686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).